Abstract
Relative stabilities and singlet (s)–triplet (t) energy splittings (Δ E s–t) of divalent propargylenic H–C C–M–H group 14 elements are investigated at B3LYP/6-311++G** and MP2/6-311++G** levels of theory (M=C, Si, Ge, Sn and Pb). Plotting B3LYP calculated relative energies of each H–C C–M–H as a function of the divalent bond angle ∠HMC, gives cross points between the singlet and triplet states of divalent C, Si, Ge, Sn and Pb. A linear correlation is found between the LUMO–HOMO energy gaps of the singlet species, and their corresponding Δ E s–t. No significant group 14 element d orbital valence participation is found for any of the scrutinized structures. Comparisons between relative stabilities and geometrical parameters for structures with different divalent atoms and multiplicities are discussed.
Published Version
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