Understanding the structure, substituent effect, natural bond analysis and aromaticity of osmabenzyne: A dft study

• REZA GHIASI ^[1] ; HODA PASDAR ^[2] ; FAROKH IRAJIZADEH ^[2]
  1. [1] Islamic Azad University Basic science faculty Department of Chemistry
  2. [2] Islamic Azad University Chemistry faculty
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 60, Nº. 4, 2015, págs. 2740-2746
• Idioma: inglés
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• Resumen

  • 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).