Abstract

GHIASI, Reza  and  ABDOLI, Mozhdeh. The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional Calculations. J. Mex. Chem. Soc [online]. 2014, vol.58, n.1, pp.27-35. ISSN 1870-249X.

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.

Keywords : Metallabenzenes; Rhodaoxabenzene; Rhodathiabenzene; ntum theory atoms in molecules (QTAIM); Wiberg bond index.

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