The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional Calculations

The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional Calculations

The electronic structure and properties of the rhodathiabenzene and rhodaoxabenzne isomers have been investigated using the hybrid density functional mpw1pw91 theory. The energetic aspect shows that I-isomer is the most stable isomer. Molecular orbital analysis shows linear correlation between hardness and anisotropic polarizability values of rhodaoxabenzene isomers. These calculations indicate a linear relation between ΣBO R (sum of Wiberg indices in ring) and relative energy for rhodathiabenzene. The atoms in molecule analysis indicates a correlation between r(Rh-X; X=C, S, P, O) bonds and the electron density of bond critical point in all species.

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Main Authors: Ghiasi,Reza, Abdoli,Mozhdeh
Format: Digital revista
Language:English
Published: Sociedad Química de México A.C. 2014
Online Access:http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2014000100006
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spelling oai:scielo:S1870-249X20140001000062014-06-26The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional CalculationsGhiasi,RezaAbdoli,Mozhdeh Metallabenzenes Rhodaoxabenzene Rhodathiabenzene ntum theory atoms in molecules (QTAIM) Wiberg bond index The electronic structure and properties of the rhodathiabenzene and rhodaoxabenzne isomers have been investigated using the hybrid density functional mpw1pw91 theory. The energetic aspect shows that I-isomer is the most stable isomer. Molecular orbital analysis shows linear correlation between hardness and anisotropic polarizability values of rhodaoxabenzene isomers. These calculations indicate a linear relation between ΣBO R (sum of Wiberg indices in ring) and relative energy for rhodathiabenzene. The atoms in molecule analysis indicates a correlation between r(Rh-X; X=C, S, P, O) bonds and the electron density of bond critical point in all species.info:eu-repo/semantics/openAccessSociedad Química de México A.C.Journal of the Mexican Chemical Society v.58 n.1 20142014-03-01info:eu-repo/semantics/articletext/htmlhttp://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2014000100006en
institution SCIELO
collection OJS
country México
countrycode MX
component Revista
access En linea
databasecode rev-scielo-mx
tag revista
region America del Norte
libraryname SciELO
language English
format Digital
author Ghiasi,Reza
Abdoli,Mozhdeh
spellingShingle Ghiasi,Reza
Abdoli,Mozhdeh
The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional Calculations
author_facet Ghiasi,Reza
Abdoli,Mozhdeh
author_sort Ghiasi,Reza
title The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional Calculations
title_short The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional Calculations
title_full The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional Calculations
title_fullStr The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional Calculations
title_full_unstemmed The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional Calculations
title_sort rhodathiabenzene and rhodaoxabenzene: structure and bonding and density functional calculations
description The electronic structure and properties of the rhodathiabenzene and rhodaoxabenzne isomers have been investigated using the hybrid density functional mpw1pw91 theory. The energetic aspect shows that I-isomer is the most stable isomer. Molecular orbital analysis shows linear correlation between hardness and anisotropic polarizability values of rhodaoxabenzene isomers. These calculations indicate a linear relation between ΣBO R (sum of Wiberg indices in ring) and relative energy for rhodathiabenzene. The atoms in molecule analysis indicates a correlation between r(Rh-X; X=C, S, P, O) bonds and the electron density of bond critical point in all species.
publisher Sociedad Química de México A.C.
publishDate 2014
url http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2014000100006
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AT ghiasireza rhodathiabenzeneandrhodaoxabenzenestructureandbondinganddensityfunctionalcalculations
AT abdolimozhdeh rhodathiabenzeneandrhodaoxabenzenestructureandbondinganddensityfunctionalcalculations
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