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Energy differences, ΔXS‐t (X = E, H and G) (ΔXS‐t = X(singlet)‐X(triplet)) between singlet (s) and triplet (t) states are calculated at B3LYP/6‐311++G (3df,2p). The DFT calculations show that the triplet state of C4H4C is a ground state with planar conformer respect to its corresponding nonplanar singlet state. Both singlet and triplet states of C4H4M (M = Si, Ge, Sn and Pb) have a planar conformer with the singlet ground state. Four isodesmic reactions are presented for determining the stability energies, SE. NICS calculations are carried out for C4H4M to determine the aromatic character. 相似文献
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