- 作者: --
- 作者服務機構: Department of Science, Payam Noor University, Zanjan Branch, Zanjan, Iran
- 中文摘要: Energy differences, DXS–t (X = E, H and G) (DXs-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.
- 英文摘要: --
- 中文關鍵字: Carbene; Silylene; Germylene; Stanylene; Plumbylene; Aromaticity; Isodesmic; NICS; C4H4C; C4H4Si; C4H4Ge; C4H4Sn; C4H4Pb.
- 英文關鍵字: --