Metal Porphyrin Research Papers

2025, Nano-Structures&Nano-Objects

ZnTiO 3 cubic nanomaterials were synthesized hydrothermally under surfactant free conditions, in presence of the inexpensive material urea. Calcination at 600 0 C yields highly crystalline hexagonal stoichiometric ZnTiO 3 phase (as... more

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A carboxylate group modified the electrochemistry and photovoltaic properties of vanillin-substituted zinc porphyrin dye

by RAM KUMAR P

2025, Journal of Solid State Electrochemistry

A straightforward condensation method has been employed to introduce the potential alternative anchoring group of vanillin in porphyrins. Depending on the number of carboxylate groups in the porphyrin ring, the electrochemical and optical... more

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Zn(II) porphyrin sensitized (TiO 2 @Cd-MOF) nanocomposite aerogel as novel photocatalyst for the effective degradation of methyl orange (MO) dye

by RAM KUMAR P

2025, Optical Materials

The highly porous three-dimensional TiO 2 @Cd-MOF (MOF-Metal-organic framework) nanocomposite aerogels were synthesized through a slightly modified version of the conventional sol-gel method used to synthesize mesoporous TiO 2 aerogels.... more

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New A 3 B-type naphthyl Zn(II) porphyrins as DSSC dyes: Effect of anchoring group and co-adsorption for enhanced efficiency

by RAM KUMAR P

2025, Journal of Molecular Structure

Two new Zn(II) porphyrin dyes ZnNPCA and ZnNPHy bearing three naphthyl groups and one carboxyphenyl/hydroxyphenyl anchoring group in an A 3 B meso substitution pattern was synthesized utilizing a mixed condensation approach. The... more

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CO Adsorption on a Single-Atom Catalyst Stably Embedded in Graphene

by Mirco Panighel

2025, Angewandte Chemie International Edition

Confined single metal atoms in graphenebased materials have proven to be excellent catalysts for several reactions and promising gas sensing systems. However, whether the chemical activity arises from the specific type of metal atom or is... more

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Insights on porphyrin-functionalized graphene: Theoretical study of substituent and metal-center effects on adsorption

by Florent Barbault

2023, Chemical Physics Letters

The adsorption of conjugated molecules on graphene is an attractive way of developing new two-dimensional materials with tailored properties. We investigate here the adsorption of metal-based porphyrins on graphene. The energetics of... more

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Surface Facet Effect on the Adsorption of Iodine and Astatine on Gold Surface

by Jeffrey Tanudji

2023, e-Journal of Surface Science and Nanotechnology

We have performed first principles calculation study based on density functional theory on the adsorption of iodine and astatine on Au(111) and Au(211), including spin-orbit coupling (SOC) effects in some calculations. These surfaces are... more

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Coverage-Dependent Architectures of Iron Phthalocyanine on Ag(110): a Comprehensive STM/DFT Study

by Maurizio Casarin

2023, Journal of Physical Chemistry C

Iron(II) phthalocyanine (FePc) self-assembly on Ag(110) has been studied in ultrahigh-vacuum conditions at room temperature by means of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. For submonolayer... more

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Coverage-Dependent Architectures of Iron Phthalocyanine on Ag(110): a Comprehensive STM/DFT Study

by Francesco Sedona

2023, Journal of Physical Chemistry C

Iron(II) phthalocyanine (FePc) self-assembly on Ag(110) has been studied in ultrahigh-vacuum conditions at room temperature by means of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. For submonolayer... more

Figure 1. STM images (a. 6.8 x 7.4 nm’, Veample = +0.037 V, J = 0.05 nA; c. 30 x 30 nm’, Veample = 0.36 V, 1 = 0.2 nA; d. 6.8 x 7.4 nm’, Veample = +0.4 V, J = 0.7 nA; f. 35 x 35 nm’, Vsample = —0.6 V, J = 0.1 nA) of samples with FePc coverage <1 ML. Main crystallographic axes and overlayer unit cells are shown. Schemes indicating the alternating rows (A and B) with two different molecular orientations are shown in panel d. Atomic models of the c(10 x 4) and p(10 x 4) phases are shown in panels b and e, respectively. The Ag rows are clearly visible in the upper part of panel c, that is not covered by FePe molecules. The registry between FePc-related STM features and the Ag substrate is evidenced: black lines correspond to the troughs between adjacent Ag close-packed rows aligned with the [110] substrate direction. In panel a, white circles highlight several intermolecular tunneling features.

Figure 2. Simulated STM image (3.1 x 3.1 nm’, Vsample = 0.4 V) of the c(10 x 4) ML phase of FePc/Ag(110) assuming the on-top adsorption site (see text), obtained within the Tersoff-Hamann ap- proximation on the DFT-D’ optimized superstructure. The contour increment is 0.04 nm.

Figure 3. Electron density difference (Ap) plots of the on-top equilibrium configuration (see text). Red/blue isosurfaces indicate regions of charg accumulation/depletion. In panel a, the displayed isosurfaces are +6.7 x 107‘ e/ap°. In the side views, Ap is sectioned as shown by the dashed an dotted-dashed lines in the top view in panel a. Panels a—c refer to the DFT-D’ calculation, whereas panels d and e show the full DFT-D result:

Figure 4. Time-lapsed imaging sequence (At © 2 min) of the p(10 x 4) phase (7.7 x 8.4 nm?, Veample = —90.40 V, J = 0.03 nA). Black bordered shapes represent FePc molecules and highlight their rotation and the consequent A/B rows switching.

Figure 5. Potential energy surface for the unsupported ML. Energies are in eV/molecule. The dashed line shows the minimum energy path for the transition between the two configurations of the p(10 x 4) phase. The upper panel shows the energy barrier E, along the path for the unsupported ML (red dashed line) and for the Ag-supported ML in the DFT-D’ framework (black full line), respectively. The geometries of some relevant configurations are sketched in the panels on the right, where also the meaning of the angles a and / is shown. Angles are in degrees.

Figure 6. (a) High resolution (12 x 12 nm’, Vsample = 0.040 V, J = 18 nA) and (b) large scale (30 x 30 nm’, Vsample = —9.050 V, J = 18 nA) STM images of the (1 4, 4 —3) phase obtained after the deposition of 4 ML of FePc on Ag(110). In panel a, the STM features have been evidenced with black lines for the topmost layer and with white lines for the underlying layer. The (1 4, 4 —3) superstructure unit cell is indicated in panel a. The inset in panel b shows the stacking of FePc units in the multilayer phase.

Figure 7. Structural relationship between the c(10 x 4) ML phase and the (1 4, 4 —3) bilayer/multilayer FePc phase on Ag (110). Substrate A atoms are represented by white circles. Only the Fe atoms of the FePc molecules (red for c(10 x 4); blue for (1 4, 4 —3)) are shown for clarity The respective unit cells are highlighted by dashed lines. The (20 4, 5 —18) coincidence cell between the two superstructures (full black line) i shown. Black arrows mark the shortest molecular displacements required to accomplish the structural transition. One extra molecule per coincidenc unit cell (circled) is needed to account for the higher density of the thicker phase.

TABLE 1: Computational Results on the c(10 x 4) 1 ML Phase for the On-Top and Short-Bridge Minima’ “ Adsorption energies (Eas) are given in eV/molecule. Fe atom heights (Hp) are in nm. AEjus = Eas (On Top) - Eas (Short Bridge). Energies are in eV, distances in nm.

TABLE 2: Computational Results on 1 ML FePc Arranged in the (1 4, 4 —3) Phase’ “ Adsorption energies (Eqs, in eV/molecule) and Fe atom height (Age, in A) are reported. AF yas = Eyas (on top) — Exas (short bridge). Energies are in eV and distances in nm.

TABLE 3: Comparison of the Formation Energies (E,,,) of the OT-c(10 x 4) and SB-(1 4, 4 —3) Models, of the Relative Film Cohesion Energies (£,,.,) and of the Surface-Film Adhesion Energies (E,q,) and Their Density-Weighted Analogues ¢ (See Text)“ “ E values are in eV/molecule, whereas ¢ values are in eV/nm*. AE are defined as E[c(10 x 4)] — E[(1 4, 4 —3)], ie., for AE > 0 the denser (1 4, 4 —3) packing is favored. An equivalent definition and meaning holds for Ae.

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Synthesis of graphene oxide-supported meso-tetrakis (4-carboxyphenyl) porphyrinatoiron (III) chloride as a heterogeneous nanocatalyst for the mercaptan removal from the gas stream

by Alimorad Rashidi

2023, Journal of Nanostructure in Chemistry

Sulfur compounds are one of the major problems and undesirable contaminants in the oil and gas industries. To address this issue, mercaptan removal from the gas stream in a fixed bed reactor under nanocatalyst was investigated. In this... more

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A manganese(iii) Schiff base complex immobilized on silica-coated magnetic nanoparticles showing enhanced electrochemical catalytic performance toward sulfide and alkene oxidation

by elham khodaei

2023, RSC Advances

A Mn–Schiff base complex supported on silica-coated iron magnetic nanoparticles was used for the electrochemical oxidation of sulfides and alkenes.

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Grafted chromium 13-membered dioxo-macrocyclic complex into aminopropyl-based nanoporous SBA-15

by MONIKA JOHARIAN

2023, Journal of Solid State Chemistry

In a new approach, chromium (III) tetraaza dioxo ligand was grafted onto functionalized SBA-15 after four step reactions by using coordinating ability of anchored amino functionalized SBA-15. After the termination of each step, the... more

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Recent Advances in Catalyzed Sequential Reactions and the Potential Use of Tetrapyrrolic Macrocycles as Catalysts

by Carolina Terzi

2022, Molecules (Basel, Switzerland)

Complexes of porphyrins and of other similar tetrapyrrolic macrocycles are extensively explored as catalysts for different chemical processes, and the development of solid catalysts for heterogeneous processes using molecules with the... more

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Hydrogen peroxide vapor sensor using metal-phthalocyanine functionalized carbon nanotubes

by swasti saxena

2022, Thin Solid Films

We have developed a process for preparation of composites by blending and ultrasonification of multi-walled carbon nanotubes with metal-phthalocyanines and have used the same as very selective and sensitive sensor for detection of H 2 O 2... more

Fig. 1. Fourier-transform infrared spectra of pure copper-Pc; f-MWNTs + copper-Pc composite; and f-MWNTs for comparison purposes. Important bands showing frequency shift or intensity changes are marked.

Fig. 2. Schematic diagram of experimental setup for sensing H202 and other chemical vapors using copper-, and cobalt-phthalocyanine functionalized MWNTs films.

Fig. 4. Transmission electron microscopic images of f- MWNTs (A and B), and f-MWNTs with MPc composites prepared (C and D) in our work Covalent linkages of amino and alkyl chain substituted MPc with CNTs have been reported via amide bond formation and other interactions [22-24] and the extent of functionalization of CNTs was sensitive to specific molecular structure of Pc compounds. However, these composites have not been explored for any vapor sensing applications by earlier workers. In order to gain insight and details about the morphology and composition of MWNTs and the prepared composites, the transmission electron micrograms were recorded which have provided very meaningful information. Representative TEM images of MWNTs are displayed in Figs. 4A and 5 which indicate three-dimensional disordered arrangement of nanotubes with a mean outer diameter ranging from 8.83 nm to 13.9 nm and lengths up to several micrometers. The TEM images of the composite shown in the Fig. 4C and D indicate that nanosized clusters of CuPc are formed around the carbon nanotubes which are anchored around f-MWNTs surface due to adsorption and immobilization via the m-1 interactions and non-covalent linkage. Similar type results have been reported by Wang et al. [24] and other workers [25]. The TEM results suggest that MPc convert into nanosized clusters due to anchoring around the f- MWNTs which may respond and react with other materials quite differently compared to the bulk MPc. functionalization with CuPc. There are drastic changes in the IR spectrum of f-MWNTs + CuPc composite compared to the spectrum of pure CuPc. The IR spectra of pure CuPc are typical signatures of the B- form and all the observed bands have recently been assigned by Singh et al. [13]. On the other hand, the IR spectrum of f-MWNTs + CuPc composite shows considerable shift in the position of many bands and most of the bands broaden considerably compared to the spectrum of pure CuPc powder. The IR bands in the 700 to 800 cm! region are very sensitive and are often used to identify different polymorphs of MPc like a, B, €, etc. [16,17] due to their sensitivity to the specific

Fig. 5. Response and variation of resistance of the sensors from thin films of composites of f- MWNTs with copper-Pc and cobalt-Pc on exposure to H20> vapors (A); and resistance variation of CuPc and CoPc based sensors on exposure to xylene vapors (B). The H20; in the 50 ppm level (0.1 ml of H02 34% (aq)) was introduced in a 500 ml flask to obtain vapors of H202.

Change in resistance, recovery and response times for the copper-phthalocyanine, vanadium-phthalocyanine and cobalt-phthalocyanine functionalized MWNT based sensors on exposure to 34% HO, (aq) vapors under similar conditions.

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Commensurate ordering of iron phthalocyanine on Ag(111) surface

by Ursula Mazur

2022, Surface Science

Epitaxial growth of iron phthalocyanine on a silver (1 1 1) surface has been studied with scanning tunneling microscopy in ultrahigh vacuum. While several structures were observed, this report concentrates on what appeared to be the most... more

Fig. 1. Schematic drawing of iron phthalocyanine. White sphere: hydrogen (H), gray sphere: carbon (C), blue sphere: nitrogen (N), and red sphere: iron (Fe). (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)

Fig. 2. STM image of FePc on Ag(1 1 1) (upper) and a schematic indicating the types of domains in the upper STM image (lower); blue: a stable ordered structure with an oblique unit cell, red: metastable structure with a rectangular unit cell, and green: metastable structure with a trigonal unit cell. Sample bias voltage: —0.7 V, tunnel current: 1 pA. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)

Fig. 3. STM image of FePc the most stable domain on Ag(1 1 1) surface. Sample bias voltage: +1 V, tunnel current: 5 pA.

Fig. 4. Upper: STM image of FePc monolayer. The four phenyl rings of the FeP« molecule were observed and the rings were aligned along [17 512] direction Imposed blue hexagons indicate the alignment of the phenyl rings. Sample bia: voltage was —0.7 V and the tunnel current was 3 pA. Lower: schematic drawing o! the surface structure of the monolayer iron phthalocyanines on Ag(1 1 1) hexagona’ lattice mesh.

Fig. 5. STM images of iron phthalocyanine monolayer on Ag(1 1 1) surface with changes in the bias voltage; left image: negative sample bias voltage imaging at —1 V (upper) and —0.5 V (lower), right image: positive sample bias voltage imaging at 1 V (upper) and 0.5 V (lower). Tunnel current: 7 pA.

Packing density of phthalocyanines on hexagonal surfaces. * Ref. [11]. > Commensurate: Ref. [16], incommensurate: Ref. [17]. © Ref. [12], phase I: rectangular, phase II: rectangular (not flat-lying), phase III: oblique. 4 This study. e: (psp Tet Table 1

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Hydrogen peroxide vapor sensor using metal-phthalocyanine functionalized carbon nanotubes

by A L Verma

2022, Thin Solid Films

We have developed a process for preparation of composites by blending and ultrasonification of multi-walled carbon nanotubes with metal-phthalocyanines and have used the same as very selective and sensitive sensor for detection of H 2 O 2... more

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Epoxidation of the Commercially Relevant Divinylbenzene with [ tetrakis -(Pentafluorophenyl)porphyrinato]iron(III) Chloride and Its Derivatives

by Kainan Zhang

2022, Industrial & Engineering Chemistry Research

Fluorinated Fe-porphyrins, especially [tetrakis(pentafluorophenyl)porphyrinato]iron(III) chloride (tetrakis(pentafluorophenyl)porphyrinato = TPFPP) (TPFPP)FeCl (Fepor-2a), were found to be highly efficient for catalyzing the double... more

Figure 1. Structure of DVBDO (mixture of meta and para isomers) and metalloporphyrins in the present study. catalyst that can use a clean oxidant like H,O,. The range of biomimetic catalysts featuring heme-type enzymes, and our previous experience with metalloporphyrin-catalyzed epoxida- tion chemistry, suggested that Fe-porphyrin complexes might well prove effective as double-epoxidation catalysts. report on how the electronic properties of catalyst substituents alter reaction selectivity and catalyst stability.

Figure 3. UV-vis spectra of Fepor-2a (in methanol) and of the catalyst-containing reaction after completion of epoxidation of 100 equiv of styrene; H,O, was 160 equiv relative to Fepor-2a. catalyzed oxidation reactions. Consistent with its electron deficient nature, and as evidenced by an unchanged electronic absorption spectrum (Figure 3), Fepor-2a was stable throughout the reaction.

Figure 4. Two rate-determining and competing steps in iron porphyrin-catalyzed olefin epoxidation are proposed to account for the selectivity toward epoxide.

Scheme 2. Epoxidation of DVB by (TPFPP)FeCl using H,O,

Figure 5. Product distribution chart for functionalized Fe-porphyrin- catalyzed epoxidation of DVB. featuring electron-donating functionalities did not. The ring- opened products presumably derive from Lewis-acid catalyzed attack of the initially formed epoxide products. Electron withdrawing substituents, of course, will increase the Lewis acidity of the catalyst’s iron center. Introducing electron- donating functionalities at the 4 position suppresses undesirable ring-opening activity but at the expense of incomplete epoxidation.”? However, although it is more tedious and costly to synthesize Fepor-2e, no partially oxidized DVBMO is formed, which makes it a potential catalyst candidate for further exploration because it is easier to separate ring opening and overoxidized aldehyde byproduct than DVBMO from an industrial operation perspective. Product distributions as a function of catalyst identity are summarized in Table 3 and graphically illustrated in Figure S.

“Conversion and yield are based on NMR integration. Reaction conditions: porphyrins (0.003 M), styrene (0.3 M), H,O, (0.48 M), DCM/MeOH = 1/3, reaction temperature = rt. Table 1. Epoxidation of Styrene Using Fluorinated Metalloporphyrins and Non-Fluorinated Metalloporphyrin:

Table 2. Rate-Determining Barriers of Reaction 1 and Reaction 2 for Two Iron Porphyrin Catalysts* “All energies are in kcal-mol7!, relative to isolated reactants including ZPE. Calculations are done in the gas phase. Computational details can be found in Supporting Information.

“Conversion and yield are based on NMR integration. Reaction conditions: porphyrins (0.003 M), DVB (0.3 M), H,O, (0.078 equiv was added every 20 min until the reaction was completed or the color of the reaction mixture turned redish, see Supporting Information about the exact amount of H,O, in each experiment), DCM/MeOH = 1/3, reaction temperature = rt. Table 3. Epoxidation of DVB Using Functionalized Fluorinated Fe-Porphyrins*

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Rectifying behavior of silicon–phthalocyanine junctions investigated with scanning tunneling microscopy/spectroscopy

by sandro santucci

2022, Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films

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Formation of Hybrid Electronic States in FePc Chains Mediated by the Au(110) Surface

by Maria Betti

2021, The Journal of Physical Chemistry C

Iron−phthalocyanine (FePc) molecules deposited on the Au(110) surface self-organize in ordered chains driven by the reconstructed Au channels. The interaction process induces a rehybridization of the electronic states localized on the... more

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Hydrogen peroxide vapor sensor using metal-phthalocyanine functionalized carbon nanotubes

by A L Verma

2021, Thin Solid Films

We have developed a process for preparation of composites by blending and ultrasonification of multi-walled carbon nanotubes with metal-phthalocyanines and have used the same as very selective and sensitive sensor for detection of H2O2... more

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Effect of dispersion on surface interactions of cobalt(II) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

by K W Hipps

2021, Physical chemistry chemical physics : PCCP

A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under periodic boundary conditions. Calculations with and without dispersion corrections are performed... more

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Effects of some Nitrogen Bases on the Oxygenation of Tetralin with Sodium Periodate Catalyzed by Manganese(III) meso-Tetraphenylporphyrin as a Model Compound of Cytochrome P-450

by reza tayebee

2021, Chinese Journal of Chemistry

The effect of some nitrogen bases on the oxygenation of tetralin by sodium periodate, catalyzed by Mn(TPP)OAc, was evaluated. A series of eight bases, including imidazole, pyridine, and quinuclidine, was used. Binding of axial ligand to... more

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Probing Nitrosyl Ligation of Surface-Confined Metalloporphyrins by Inelastic Electron Tunneling Spectroscopy

by Marie-Laure Bocquet

2021, ACS Nano

Complexes obtained by the ligation of nitric oxide (NO) to metalloporphyrins represent important model systems with biological relevance. Herein we report a molecular-level investigation of surface-confined cobalt tetraphenyl porphyrin... more

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Adsorption behavior of Fe atoms on a naphthalocyanine monolayer on Ag(111) surface

by Deliang Bao

2021, Chinese Physics B

Adsorption behavior of Fe atoms on a metal-free naphthalocyanine (H 2 Nc) monolayer on Ag(111) surface at room temperature has been investigated using scanning tunneling microscopy combined with density functional theory (DFT) based... more

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Aerobic oxidation of cyclohexene over Mn-porphyrin based nanocatalyst: Supported vs unsupported catalyst

by Parinaz Nafarieh

2019, Inorganic Chemistry Communications

Aerobic oxidation of olefins without any co-reductant was studies in the presence of supported and unsupported manganese porphyrins in a comparative manner. Although unsupported nanocatalyst (Mn(TCPP)OAc) shows superior efficiency for the... more

Fig. 1. The SEM images of (a) bulk-Mn(TCPP)OAc, (b) nano-Mn(TCPP)OAc and (c) [Mn(TCPP)OAc@MWCNT]. These data confirm that simple sonication can makes uniform na- noparticle of metalloporphyrins from the bulky sample. Moreover, the structure of carbon nanotubes after porphyrin incorporation was checked by SEM image (Fig. 1, c) which remained unchanged and no bulky particles or aggregated manganese porphyrins is detectable onto the surface of multi walled carbon nanotube. Based on the results, it seems that sonication or anchoring of porphyrins onto the surface of solid support limited the tendency of amphiphilic molecules of Mn (TCPP)OAc towards aggregation. Supported catalyst [Mn(TCPP)OAc@ MWCNT] was also fully characterized by various standard methods (See Supporting information, S2). The structure and morphology of catalysts were studied by SEM

Scheme 1. Schematic preparation of supported and unsupported nanocatalyst.

Fig. 2. Effect of temperature on catalytic oxidation of cyclohexene with O2 in the presence of supported and unsupported Mn(TCPP)OAc. Reaction condition: The molar ratio of catalyst:ImH:cyclohexene is 1:50:5000 under O2 balloon in acetonitrile. Reaction time: 72 h.

Department of Chemistry, K.N. Toosi University of Technology, P.O. Box 16315-1618, Tehran 15418, Iran Saeed Rayati*, Niloofar Pournaser, Fatemeh Nejabat, Parinaz Nafarieh

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A practical innovative method for highly selective oxidation of alkenes and alkanes using Fe (III) and Mn (III) porphyrins supported onto multi-wall carbon nanotubes as reusable heterogeneous catalysts

by Parinaz Nafarieh

2019, Applied organometallic chemistry

Functionalized multi-walled carbon nanotubes were used for covalent immo-bilization of meso-tetrakis(4-carboxyphenyl) porphyrinatoiron (III) chloride [Fe (TCPP)Cl] and meso-tetrakis(4-carboxyphenyl) porphyrinatomanganese (III) acetate [Mn... more

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The synthesis, characterization and catalytic application of manganese porphyrins bonded to novel modified SBA-15

by Parinaz Nafarieh

2019, Royal society of chemistry

In the presented research, a highly ordered mesoporous silica material (SBA-15) was functionalized with imidazole as a functionalizing reagent (SBA-TMSIm) and then characterized via FT-IR spectroscopy, thermogravimetric analysis (TGA),... more

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The catalytic efficiency of Fe-porphyrins supported on multi-walled carbon nanotubes in the oxidation of olefins and sulfides with molecular oxygen

by fatemeh nejabat

2019, Full Paper

A Fe-porphyrin catalyst was anchored covalently onto functionalized multi-walled carbon nanotubes. The heterogeneous catalyst was characterized by powder X-ray diffraction, transmission electron microscopy, scanning electron microscopy,... more

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Chemical Fingerprints of Large Organic Molecules in Scanning Tunneling Microscopy: Imaging Adsorbate−Substrate Coupling of Metalloporphyrins

by Andreas Görling

2019, The Journal of Physical Chemistry C

In this combined experimental and theoretical work we demonstrate at the example of tetraphenylporphyrins on Ag(111) how differences in individual adsorbate orbitals and their interaction with the substrate can be exploited to switch the... more

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The inter-adsorbate interaction mediated by Shockley-type surface state electrons and dipole moment: Cs and Ba atoms absorbed on Ag (111) films

by Yoshiyuki Miyamoto

2017, Applied Surface Science

Through first-principles investigation, we display the formation process of Shockley-type surface states which emerges on silver thin films along Ag (1 1 1) orientation with increasing thicknesses from 6 to 21 layers. We look at the... more

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Stereoselective photopolymerization of tetraphenylporphyrin derivatives on Ag(110) at the sub-monolayer level

by T. Carofiglio and

2017, Chemistry (Weinheim an der Bergstrasse, Germany)

We explore a photochemical approach to achieve an ordered polymeric structure at the sub-monolayer level on a metal substrate. In particular, a tetraphenylporphyrin derivative carrying para-amino-phenyl functional groups is used to obtain... more

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The Contact of Graphene with Ni(111) Surface: Description by Modern Dispersive Forces Approaches

by Helena Galan

2017

Here we present a Density Functional Theory (DFT) study on the suitability of modern corrections for the inclusion of dispersion related terms (DFT-D) in treating the interaction of graphene and metal surfaces, exemplified by the... more

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ChemInform Abstract: Shape Selectivity for Alkane Hydroxylation with a New Class of Phosphonate-Based Heterogenized Manganese Porphyrins

by David Deniaud

2016, ChemInform

Shape Selectivity for Alkane Hydroxylation with a New Class of Phosphonate-Based Heterogenized Manganese Porphyrins. -Four new manganese(III) porphyrins, heterogenized as insoluble zinc phosphonates, exhibit behavior markedly different... more

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Effect of dispersion on surface interactions of cobalt(II) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

by Ursula Mazur

2016, Physical chemistry chemical physics : PCCP

A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under periodic boundary conditions. Calculations with and without dispersion corrections are performed... more

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Spontaneous Solution-Phase Redox Deposition of a Dense Cobalt(II) Phthalocyanine Monolayer on Gold

by Ursula Mazur

2016, The Journal of Physical Chemistry B

A dense monolayer of cobalt(II) phthalocyanine, CoPc, can be formed on a gold surface by spontaneous redox deposition followed by vacuum annealing at about 110°C. CsCoPc(CN) 2 or KCoPc(CN) 2 in dilute (∼10 -6 M) ethanol solution rapidly... more

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Scanning Tunneling Microscopy, Orbital-Mediated Tunneling Spectroscopy, and Ultraviolet Photoelectron Spectroscopy of Metal(II) Tetraphenylporphyrins Deposited from Vapor

by Ursula Mazur

2016, Journal of the American Chemical Society

Thin films of vapor-deposited Ni(II) and Co(II) complexes of tetraphenylporphyrin (NiTPP and CoTPP) were studied supported on gold and embedded in Al-Al 2 O 3 -MTPP-Pb tunnel diodes, where M ) Ni or Co. Thin films deposited onto... more

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Differing HOMO and LUMO Mediated Conduction in a Porphyrin Nanorod

by Ursula Mazur

2016, Journal of the American Chemical Society

There has been considerable recent interest in the production of porphyrin self-assembled nanostructures. 1,2 Although porphyrin materials in general are known to be photoconductors, 3 photovoltaics, 4 and capable of light-induced... more

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Transfer of Cl Ligands between Adsorbed Iron Tetraphenylporphyrin Molecules

by J. Morillo

2016, Journal of the American Chemical Society

Iron tetraphenylporphyrin chloride (FeTPPCl) adsorbed on a Au(111) substrate is investigated using low-temperature scanning tunneling microscopy. Cl is controllably transferred between the Fe center of a selected molecule and the tip of... more

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Intermolecular vs molecule-substrate interactions: A combined STM and theoretical study of supramolecular phases on graphene/Ru(0001)

by Harry Hoster

2016, Beilstein journal of nanotechnology

The competition between intermolecular interactions and long-range lateral variations in the substrate-adsorbate interaction was studied by scanning tunnelling microscopy (STM) and force field based calculations, by comparing the phase... more

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Azobenzene versus 3,3′,5,5′-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups

by Christopher Bronner

2016, Physical Chemistry Chemical Physics

We present large-scale density-functional theory (DFT) calculations and temperature programmed desorption measurements to characterize the structural, energetic and vibrational properties of the functionalized molecular switch 3, 3 , 5, 5... more

FIG. 2: Side view of adsorbed cis TBA at Au(111), illustrating key structural parameters defining the adsorption geometry (see text): The vertical height z; of the two diazo-bridge N atoms, as well as the out-of-horizontal phenyl] plane bend angles @j;.

FIG. 3: Perspective view of the trans TBA adsorption geometry at Au(111).

TABLE I: Structural parameters as defined in Figs. |1}and|2} Val- ues for adsorbed TBA at PBE+TS level of theory are compared to corresponding data obtained_at PBE level of theory, as well as for adsorbed pure azobenzené/L, Additionally shown are the out-of- horizontal phenyl plane_bend angles @; as determined recently by NEXAFS measurements24

FIG. 4: Perspective view of the cis TBA adsorption geometry at Au(111).

FIG. 5: Thermal desorption spectra (raw data) of TBA adsorbed on Au(111) at different coverages as recorded with a linear heating rate of 1 K/s at the fragment-mass of 190 amu ((C4Ho)2-CeH7). The inset shows the desorption rate (In(drdes/dt) plotted against the re- ciprocal temperature at a coverage @ of 0.1 monolayer (ML). The slope of the line, -Ege,/R with R the gas constant, then determines the activation energy for desorption Eyes at this coverage, in this case Eges(0.1 ML) = 1.65+0.08 eV.

TABLE II: Energetics of TBA in gas-phase, and adsorbed at Au(111). All numbers are in eV.

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Figure 1: (Color online) The pyridine-graphene arrangements are defined by the position

Figure 2: (Color online) Pyridine-graphene interaction energy as a function of substrate-

Figure 3: (Color online) Adsorption energy as a function of the number of electrons in the

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Metal Porphyrin

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