Published July 2001 | Version v1
Journal article Metadata-only

The chemistry of electron-excited polypyridine complexes of rhuthenium. Communication 3. Electronic structure of cis-[Ru(2,2'-bpy)2(4,4'-bipy)(X)]q complexes

Creators

  • 1. Sankt-Peterburgskij Gosudarstvennyj Univ., Sankt-Peterburg (Russian Federation)

Description

Results of ab initio quantum-chemical calculations of ruthenium(2) complexes cis-[Ru(bpy)2(bipy)(X)]q (bpy - 2,2'-bipyridyl, bipy - 4,4'-bipyridyl; X = NH3, Cl-, Br-, CN-, NO2-, ONO-, MeCN, NO+) in isolated state are presented. Analysis of charge distributions and orbital structure of the complex ions suggests the absence of strong π-acceptor Ru-bpy, Ru-bipy and Ru-X (X ≠ NO+ bonds, delocalization of π-electronic density induced by strong donors X, localized character of lower vacant molecular orbitals, special position of nitroso complex in this series

Abstract (Russian)

Представлены результаты ab initio квантовохимических расчетов комплексов рутения(2) цис-[Ru(bpy)2(bipy)(X)]q (bpy - 2,2'-бипиридил, bipy - 4,4'-бипиридил; X = NH3, Cl-, Br-, CN-, NO2-, ONO-, MeCN, NO+) в изолированном состоянии. Анализ зарядовых распределений и орбитальной структуры комплексных ионов указывает на отсутствие сильных π-акцепторных связей Ru-bpy, Ru-bipy и Ru-X (X ≠ NO+), делокализацию π-электронной плотности под влиянием сильных доноров Х, локализованный характер низших вакантных молекулярных орбиталей, особое положение нитрозокомплекса в этом ряду

Additional details

Additional titles

Original title (Russian)
Химия электронно-возбужденных полипиридиновых комплексов рутения. 3. Электронное строение комплексов цис-[Ру(2,2ь-бпы)

Publishing Information

Journal Title
Zhurnal Obshchej Khimii
Journal Volume
71
Journal Issue
7
Journal Page Range
p. 1057-1063
ISSN
0044-460X
CODEN
ZOKHA4

INIS

Country of Publication
Russian Federation
Country of Input or Organization
Russian Federation
INIS RN
33047738
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
ACETONITRILE; AMMONIA; BIPYRIDINES; BROMIDES; CHEMICAL BONDS; CHEMICAL COMPOSITION; CHLORIDES; CYANIDES; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; MOLECULES; NITRITES; RUTHENIUM COMPLEXES
Descriptors DEC
AZINES; BROMINE COMPOUNDS; CHLORINE COMPOUNDS; COMPLEXES; HALIDES; HALOGEN COMPOUNDS; HETEROCYCLIC COMPOUNDS; HYDRIDES; HYDROGEN COMPOUNDS; NITRILES; NITROGEN COMPOUNDS; NITROGEN HYDRIDES; ORGANIC COMPOUNDS; ORGANIC NITROGEN COMPOUNDS; OXYGEN COMPOUNDS; PYRIDINES; TRANSITION ELEMENT COMPLEXES

Optional Information

Notes
15 refs., 3 figs., 2 tabs.