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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Sumario: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).