Bulletin of the Chemical Society of Ethiopia (Aug 2009)
<b>The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub>2</sub>H<sub>2</sub>M, C<sub>4</sub>H<sub>4</sub>M and C<sub>6</sub>H<sub>6</sub>M (M = C, Si, Ge, Sn AND Pb)</b>
Abstract
Total energy gaps, ∆Et–s, enthalpy gaps, ∆Ht–s, and Gibbs free energy gaps, ∆Gt–s, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C2H2M, C4H4M and C6H6M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G**. The singlet-triplet free energy gaps, ∆Gt–s, for C2H2M (M = C, Si, Ge, Sn and Pb) are found to be increased in the order: C2H2Si > C2H2C > C2H2Ge > C2H2Sn > C2H2Pb. The ∆Gt–s of C4H4M are found to be increased in the order: C4H4Pb > C4H4Sn > C4H4Ge > C4H4Si > C4H4C. Also, the ∆Gt–s of C6H6M are determined in the order: C6H6Pb > C6H6Ge ≥ C6H6Sn > C6H6Si > C6H6C. The most stable conformers of C2H2M, C4H4M and C6H6M are proposed for both the singlet and triplet states. Nuclear independent chemical shifts (NICS) calculations were carried out for determination of aromatic character. The geometrical parameters are calculated and discussed.
