Computational study of substituent effect in para substituted platinabenzene complexes

被引：0

作者：

Reza Ghiasi

Hoda Pasdar

机构：

[1] East Tehran Branch,Department of Chemistry, Basic Science Faculty

[2] Islamic Azad University,Chemistry Faculty, North Tehran Branch

[3] Islamic Azad University,undefined

来源：

Russian Journal of Physical Chemistry A | 2013年 / 87卷

关键词：

platinabenzene; substituent effect; hyperpolarizability; nucleus-independent chemical shift (NICS);

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The electronic structure and properties of the platinabenzene and para substituted platinabenzenes have been investigated using the hybrid density functional mpw1pw91 theory. The substituent effect in structure parameters, frontier orbital energies, aromaticity indexes, and hyperpolarizability has been studied. The calculations show that, in all molecules HOMO → LUMO transition makes the major contribution in the most intense electronic transition.

引用

页码：973 / 978

页数：5

共 50 条

[21] Substituent effects on acidity of aryl-substituted fluoroalkanes: a computational study
Mishima, Masaaki
Abboud, Jose-Luis M.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2016, 29 (02) : 77 - 83
[22] Theoretical study of the substituent effect on the hydrogen atom transfer mechanism of meta- and para-substituted benzenetellurols
Skorna, Peter
Poliak, Peter
Klein, Erik
Lukes, Vladimir
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 1079 : 64 - 69
[23] C-13 NMR-STUDY OF ORTHO-SUBSTITUTED, META-SUBSTITUTED AND PARA-SUBSTITUTED PHENYLDIPHENYLAMINES - SUBSTITUENT EFFECT CORRELATIONS
GRIMLEY, E
COLLUM, DH
ALLEY, EG
LAYTON, B
ORGANIC MAGNETIC RESONANCE, 1981, 15 (03): : 296 - 302
[24] Substituent effects in aminocarbonylation of para-substituted iodobenzenes
Marosvolgyi-Hasko, Diana
Kegl, Tamas
Kollar, Laszlo
TETRAHEDRON, 2016, 72 (47) : 7509 - 7516
[25] Substituent effects on the stability of para substituted benzyl radicals
Singh, Nakul K.
Popelier, Paul L. A.
O'Malley, Patrick J.
CHEMICAL PHYSICS LETTERS, 2006, 426 (1-3) : 219 - 221
[26] SUBSTITUENT EFFECT ON PARA-SUBSTITUTED NORMAL-PHENYLPYRROLE MONOMERS AND THEIR POLYHETEROCYCLIC CONDUCTORS
SALMON, M
CARBAJAL, ME
JUAREZ, JC
DIAZ, A
ROCK, MC
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1984, 131 (08) : 1802 - 1804
[27] Influence of the para-Substituent in Lanthanoid Complexes of Bis-Tetrazole-Substituted Calix[4]arenes
Phe, Rene Z. H.
Skelton, Brian
Massi, Massimiliano
Ogden, Mark Ian
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2020, 2020 (01) : 94 - 100
[28] SUBSTITUENT EFFECT IN ORTHO-NITROPERBENZOIC ACID OXIDATION OF META-SUBSTITUTED AND PARA-SUBSTITUTED ACETOPHENONES
TOKEN, K
HIRANO, K
YOKOYAMA, T
GOTO, K
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1991, 64 (09) : 2766 - 2771
[29] CRYSTAL-STRUCTURES OF 3 PARA-SUBSTITUTED-STYRYL(PYRIDYL)PLATINUM(II) COMPLEXES - EFFECT OF SUBSTITUENT ON MOLECULAR-GEOMETRY
NYBURG, SC
SIMPSON, K
WONGNG, W
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1976, (19): : 1865 - 1870
[30] AN ABINITIO LCAO-MO STUDY OF THE SUBSTITUENT EFFECT IN BENZENOID SYSTEMS - META-SUBSTITUTED AND PARA-SUBSTITUTED BENZOIC-ACIDS
BOHM, S
KUTHAN, J
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 26 (01) : 21 - 33

← 1 2 3 4 5 →