1 research outputs found
Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC<sub>4</sub>H<sub>4</sub>)(PH<sub>3</sub>)<sub>2</sub> Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)
Density functional theory calculations
of the relative stabilities
of the ortho, meta, and para MClYÂ(XC<sub>4</sub>H<sub>4</sub>)Â(PH<sub>3</sub>)<sub>2</sub> 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