DFT study on the geometric, electronic structure and Raman spectra of 5,15-diphenylporphine

Zhang, Yinghui; Li, Zhi-Yun; Yang, Wu; Zhu, Yi‐Zhou; Zheng, Jian‐Yu

doi:10.1016/j.saa.2004.12.009

Cited by 12 publications

(5 citation statements)

References 31 publications

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“…The vibration band of the C–N bond at 1334 cm −1 exhibited a reversible changing trend during cycling. Meanwhile, the band at 1146, 1246, and 1553 cm −1 was associated with the in-plane distortion of N–H, 32 which demonstrated a pattern of reversible variation during the cycles, confirming that N atoms acted as active sites. The weakened diffraction peaks indicate the formation of an amorphous structure during cycling (Fig.…”

mentioning

confidence: 86%

A bipolar pyridine-functionalized porphyrin with hybrid charge-storage for dual-ion batteries

Gao

Zhou

et al. 2023

Chem. Commun.

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mentioning

confidence: 86%

A bipolar pyridine-functionalized porphyrin with hybrid charge-storage for dual-ion batteries

Gao

Zhou

et al. 2023

Chem. Commun.

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“…3.0 eV and Q-band absorption peaks in the range of 2.4-1.9 eV. 74,75 The PBE frontier orbital energies are in a range that is comparable to the experimental excitation energies but in the case of the PBE0 functional the TD formalism would be needed for obtaining the correct excitation energy.…”

Section: Porphyrinmentioning

confidence: 98%

Porphyrin adsorbed on the (101̄0) surface of the wurtzite structure of ZnO – conformation induced effects on the electron transfer characteristics

Niskanen

Kuisma

Cramariuc

et al. 2013

Phys. Chem. Chem. Phys.

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Electron transfer at the adsorbate-surface interface is crucial in many applications but the steps taking place prior to and during the electron transfer are not always thoroughly understood. In this work a model system of 4-(porphyrin-5-yl)benzoic acid adsorbed as a corresponding benzoate on the ZnO wurtzite (101[combining macron]0) surface is studied using density functional theory (DFT) and time-dependent DFT. Emphasis is on the initial photoexcitation of porphyrin and on the strength of coupling between the porphyrin LUMO or LUMO + 1 and the ZnO conduction band that plays a role in the electron transfer. Firstly, ZnO wurtzite bulk is optimized to minimum energy geometry and the properties of the isolated ZnO (101[combining macron]0) surface model and the porphyrin model are discussed to gain insight into the combined system. Secondly, various orientations of the model porphyrin on the ZnO surface are studied: the porphyrin model standing perpendicularly to the surface and gradually brought close to the surface by tilting the linker in a few steps. The porphyrin model approaches the surface either sideways with hydrogen atoms of the porphyrin ring coming down first or twisted in a ca. 45° angle, giving rise to π-interactions of the porphyrin ring with ZnO. Because porphyrins are closely packed and near the surface, emerging van der Waals (vdW) interactions are examined using Grimme's D2 method. While the orientation affects the initial excitation of porphyrin only slightly, the coupling between the LUMO and LUMO + 1 of porphyrin and the conduction band of ZnO increases considerably if porphyrin is close to the surface, especially if the π-electrons are interacting with the surface. Based on the results of coupling studies, not only the distance between porphyrin and the ZnO surface but also the orientation of porphyrin can greatly affect the electron transfer.

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“…For isolated 2H-P molecules in the gas-phase (not shown) the LUMO and the LUMO+1 are nearly degenerate, as is typical for free-base porphyrins. 17 The interaction with the silver surface partially lifts this degeneracy of LUMO (red) and LUMO+1 (green) and causes both MOs to become partially occupied ( Fig. 4, top).…”

Section: A Adsorbate-substrate Interactionsmentioning

confidence: 99%

“…11,12 The role of the substrate becomes for instance evident for free-base tetraphenyl-porphyrin (2H-TPP), which does not self-assemble on Cu(111), but was reported to do so on Ag(111). 11 Given its importance as basic porphyrin unit, it is surprising that the interaction of 2H-P with surfaces only recently became a point of interest, while its crystal structure 13 and electronic structure [14][15][16][17] are already well studied. STM experiments show that both on the Cu(110) 18 and the Cu(111) 12 surface the 2H-P molecules remain isolated.…”

Section: Introductionmentioning

confidence: 99%

Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

Müller

Diller

Maurer

et al. 2016

The Journal of Chemical Physics

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We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically extracted to analyze the self-assembly behavior of this basic building block to porphyrin-based metal-organic nanostructures. This analysis reveals a surprising importance of substrate-mediated van der Waals interactions between 2H-P molecules, in contrast to negligible direct dispersive interactions. The resulting net repulsive interactions rationalize the experimentally observed tendency for single molecule adsorption.

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DFT study on the geometric, electronic structure and Raman spectra of 5,15-diphenylporphine

Cited by 12 publications

References 31 publications

A bipolar pyridine-functionalized porphyrin with hybrid charge-storage for dual-ion batteries

A bipolar pyridine-functionalized porphyrin with hybrid charge-storage for dual-ion batteries

Porphyrin adsorbed on the (101̄0) surface of the wurtzite structure of ZnO – conformation induced effects on the electron transfer characteristics

Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

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