Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)(2) Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)

作者：El Hamdi Majid; El Farri Ouissam El Bakouri; Salvador Pedro; Abdelouahid Ben Ali; El Begrani Mohamed Soussi; Poater Jordi^*; Sola Miquel

来源：Organometallics, 2013, 32(17): 4892-4903.

DOI：10.1021/om400629w

Density functional theory calculations of the relative stabilities of the ortho, meta, and para MClY(XC4H4)(PH3)(2) heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO) have been carried out. The ortho isomer is the most stable for X = P, irrespective of the metal M. For X = N and M = Ir, Rh the meta is the lowest-lying isomer, whereas for M = Ru, Os the ortho and meta isomers are almost degenerate. The electronic structure and chemical bonding have been investigated with energy decomposition analyses of the interaction energy between various fragments, to discuss the origin of the differences observed. The values of the multicenter index of aromaticity and nucleus-independent chemical shifts indicate that the heterometallabenzenes studied should be classified as aromatic or slightly aromatic.

• 出版日期2013-9-9