Abstract
AbstractThe sum of electronic and thermal free energy differences between singlet and triplet states (Δ Gt‐s) is calculated for C4H4M, C4H6M, and C4H8M (M = C, Si, Ge, Sn, and Pb) at B3LYP/6‐311++G (3df,2p) level. Singlet–triplet splitting (Δ Gt‐s) is compared for three analogs C4H4M, C4H6M, and C4H8M. The change order of Δ Gt‐s is (except for M = C) C4H6M > C4H8M > C4H4M. The results of homodesmotic reaction energies show the most stability for singlet state of C4H6M with respect to C4H4M and C4H8M. In contrast, the triplet state of C4H4M (except for M = C) is the most stable with respect to C4H6M and C4H8M. © 2008 Wiley Periodicals, Inc. Heteroatom Chem 19:245–251, 2008; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20428
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