Stabilization Studies on Divalent Five‐Membered Rings C4H4C,C4H4Si,C4H4Ge,C4H4Sn,and C4H4Pb |
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| Authors: | E Vessally A Rezaei N Chalyavi M Nikoorazm |
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| Institution: | 1. Department of Science, Payam Noor University, Zanjan Branch, Zanjan, Iran;2. Department of Chemistry, University of Alzahra, Vank, Tehran, Iran;3. Department of Chemistry, Ilam University, Ilam, Iran |
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| Abstract: | 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. |
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| Keywords: | Carbene Silylene Germylene Stanylene Plumbylene Aromaticity Isodesmic NICS C4H4C C4H4Si C4H4Ge C4H4Sn C4H4Pb |
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