Electronic structure of zinc phthalocyanine

1988 ◽  
Vol 66 (9) ◽  
pp. 2313-2324 ◽  
Author(s):  
N. El Khatib ◽  
B. Boudjema ◽  
M. Maitrot ◽  
H. Chermette ◽  
L. Porte
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Visible Spectrum ◽  
The Other ◽  
Zinc Phthalocyanine ◽  
Similar Calculation ◽  
Model Molecule ◽  
Qualitative Structure ◽  
Semi Empirical

The electronic structure of zinc phthalocyanine is investigated through MSXα computations and XPS experiments. Reasonable argeement is found between the qualitative structure of the molecular orbital diagram and the XPS spectrum. The visible spectrum is also discussed and the calculation is compared to previous semi-empirical computations. On the other hand, it is shown that a similar calculation on the zinc tetraazaporphyrin — selected as a model molecule — cannot be used to interpret the electronic properties of the phthalocyanine.

A semi-empirical molecular orbital scheme to study electron transfer in iron–sulphur proteins

2005 ◽  
Vol 33 (1) ◽  
pp. 20-21 ◽  
Author(s):  
M. Sundararajan ◽  
J.P. McNamara ◽  
M. Mohr ◽  
I.H. Hillier ◽  
H. Wang
Keyword(s):  
Electron Transfer ◽  
Electronic Structure ◽  
Molecular Orbital ◽  
Parametric Method ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Semi Empirical

We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron–sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases.

The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates

2017 ◽  
Vol 19 (3) ◽  
pp. 2434-2448 ◽  
Author(s):  
Daniel Bellinger ◽  
Jens Pflaum ◽  
Christoph Brüning ◽  
Volker Engel ◽  
Bernd Engels
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
Td Dft ◽  
Semi Empirical ◽  
Electronic Character

The electronic structure of crystalline PTCDA in comparison to other perylene-based organic semi-conductors.

STRUCTURAL AND ELECTRONIC PROPERTIES OF AlP DOPED HÜCKEL TYPE CYCLACENE WITH FOUR BENZENOID RINGS

2003 ◽  
Vol 14 (09) ◽  
pp. 1183-1189 ◽  
Author(s):  
ŞAKİR ERKOÇ ◽  
OSMAN BARIŞ MALCIOĞLU
Keyword(s):  
Electronic Properties ◽  
The Other ◽  
Present Structure ◽  
Structural And Electronic Properties ◽  
Points Of View ◽  
Semi Empirical

Cyclacene of the Hückel type having four benzenoid rings have been subjected to centric perturbations along both peripheral circuits such that Al and P atoms are alternatingly located. The present structure of perturbed cyclacene let two types of isomeric compounds to arise such that in one case the peri-positions and fusion-points occupied by Al and P atoms, respectively and in the other case reversal of occupation of locations occur. For these structures, AM1-RHF type semi-empirical calculations have been carried out and the systems are analyzed from various energetic points of view.

Electronic Structure of Muonated La2CuO4

2015 ◽  
Vol 827 ◽  
pp. 240-242 ◽  
Author(s):  
Ainul Fauzeeha Rozlan ◽  
Shukri Sulaiman ◽  
M.I. Mohamed-Ibrahim ◽  
Isao Watanabe
Keyword(s):  
Electronic Structure ◽  
Spin Density ◽  
Molecular Orbital ◽  
Effective Charge ◽  
The Other ◽  
Cluster Method ◽  
Computational Studies ◽  
First Principle ◽  
Apical Oxygen ◽  
Pure System

We have performed First Principle computational studies utilizing Molecular-Orbital (MO) Cluster method to examine the electronic structure of muonated La2CuO4. Based on recent works, we investigated three suggested muon sites in La2CuO4. Two possible muon sites are located near the apical oxygen O(a), and the other one is near the planar oxygen O(p). The calculations were performed at the HF/Gen level of theory. The results of our investigation show that there is a very significant covalency effect between copper and oxygen. In the pure system, the effective charge on Cu is 0.77 while the charge on the oxygens is around –1.8. In the muonated system, the charge on Cu reduces to 0.58. The spin density at Cu is 0.78 in the pure system and becomes 0.70 when muon is added. As for the muon, the charge and spin density are +0.22 and –0.0026 respectively.

The Effect of Impurity Atoms on the Structural and Electronic Properties of Au3 Clusters

2012 ◽  
Vol 507 ◽  
pp. 21-24
Author(s):  
Dong Mei Li ◽  
Zhi Hua Xiong ◽  
Qi Xin Wan
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Density Functional ◽  
The Other ◽  
Functional Theory ◽  
Impurity Atoms ◽  
Highest Occupied Molecular Orbital ◽  
Structural And Electronic Properties ◽  
Bonding Properties

With density functional theory, the structural and electronic properties of Au3 and Au2M (M=Ag, Cu, Pd and Pt) clusters have been studied. The structural results indicate that by substituting one Au atom with M atom, the corresponding geometries are changed slightly. To investigate the electronic properties, bonding properties and highest occupied molecular orbital (HOMO) were observed. It is found that most trends in Au2Pd and Au2Pt are similar and it also happens in the other two doped clusters. In addition, the calculated mulliken overlap populations suggest that doping modify the localized electron between Au and Au atom. It is also found that the contributions from various atoms on HOMO and energies of HOMO are changed. These may make difference in the adsorption of clusters.

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