UNDERSTANDING THE STRUCTURE, SUBSTITUENT EFFECT, NATURAL BOND ANALYSIS AND AROMATICITY OF OSMABENZYNE: A DFT STUDY

UNDERSTANDING THE STRUCTURE, SUBSTITUENT EFFECT, NATURAL BOND ANALYSIS AND AROMATICITY OF OSMABENZYNE: A DFT STUDY

The structures and properties of osmabenzyne and para-substituted osmabenzynes (X=F, Cl, Br, Me, NH2, OH, NO2, CHO, COOH) have been explored using theoretical methods. Frontier orbital analysis indicates the HOMO and LUMO are distributed on the ring carbon atoms, Os and Cl ligands. Time dependent de...

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Autores principales: GHIASI,REZA, PASDAR,HODA, IRAJIZADEH,FAROKH
Lenguaje:English
Publicado: Sociedad Chilena de Química 2015
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000400020
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spelling oai:scielo:S0717-970720150004000202016-02-23UNDERSTANDING THE STRUCTURE, SUBSTITUENT EFFECT, NATURAL BOND ANALYSIS AND AROMATICITY OF OSMABENZYNE: A DFT STUDYGHIASI,REZAPASDAR,HODAIRAJIZADEH,FAROKHThe structures and properties of osmabenzyne and para-substituted osmabenzynes (X=F, Cl, Br, Me, NH2, OH, NO2, CHO, COOH) have been explored using theoretical methods. Frontier orbital analysis indicates the HOMO and LUMO are distributed on the ring carbon atoms, Os and Cl ligands. Time dependent density functional theory (TD-DFT) is used to calculate the energy, oscillatory strength and wavelength absorption maxima (λmax) of various electronic transitions and their nature within molecules. Non linear optical (NLO) behavior of title compounds is investigated by the computed value of first hyperpolarizability (βtotal).info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.60 n.4 20152015-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000400020en10.4067/S0717-97072015000400020
institution Scielo Chile
collection Scielo Chile
language English
description The structures and properties of osmabenzyne and para-substituted osmabenzynes (X=F, Cl, Br, Me, NH2, OH, NO2, CHO, COOH) have been explored using theoretical methods. Frontier orbital analysis indicates the HOMO and LUMO are distributed on the ring carbon atoms, Os and Cl ligands. Time dependent density functional theory (TD-DFT) is used to calculate the energy, oscillatory strength and wavelength absorption maxima (λmax) of various electronic transitions and their nature within molecules. Non linear optical (NLO) behavior of title compounds is investigated by the computed value of first hyperpolarizability (βtotal).
author GHIASI,REZA
PASDAR,HODA
IRAJIZADEH,FAROKH
spellingShingle GHIASI,REZA
PASDAR,HODA
IRAJIZADEH,FAROKH
UNDERSTANDING THE STRUCTURE, SUBSTITUENT EFFECT, NATURAL BOND ANALYSIS AND AROMATICITY OF OSMABENZYNE: A DFT STUDY
author_facet GHIASI,REZA
PASDAR,HODA
IRAJIZADEH,FAROKH
author_sort GHIASI,REZA
title UNDERSTANDING THE STRUCTURE, SUBSTITUENT EFFECT, NATURAL BOND ANALYSIS AND AROMATICITY OF OSMABENZYNE: A DFT STUDY
title_short UNDERSTANDING THE STRUCTURE, SUBSTITUENT EFFECT, NATURAL BOND ANALYSIS AND AROMATICITY OF OSMABENZYNE: A DFT STUDY
title_full UNDERSTANDING THE STRUCTURE, SUBSTITUENT EFFECT, NATURAL BOND ANALYSIS AND AROMATICITY OF OSMABENZYNE: A DFT STUDY
title_fullStr UNDERSTANDING THE STRUCTURE, SUBSTITUENT EFFECT, NATURAL BOND ANALYSIS AND AROMATICITY OF OSMABENZYNE: A DFT STUDY
title_full_unstemmed UNDERSTANDING THE STRUCTURE, SUBSTITUENT EFFECT, NATURAL BOND ANALYSIS AND AROMATICITY OF OSMABENZYNE: A DFT STUDY
title_sort understanding the structure, substituent effect, natural bond analysis and aromaticity of osmabenzyne: a dft study
publisher Sociedad Chilena de Química
publishDate 2015
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000400020
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AT irajizadehfarokh understandingthestructuresubstituenteffectnaturalbondanalysisandaromaticityofosmabenzyneadftstudy
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