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Stabilization Studies on Divalent Five‐Membered Rings C 4 H 4 C, C 4 H 4 Si, C 4 H 4 Ge, C 4 H 4 Sn, and C 4 H 4 Pb
Author(s) -
Vessally E.,
Rezaei A.,
Chalyavi N.,
Nikoorazm M.
Publication year - 2007
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200700223
Subject(s) - chemistry , isodesmic reaction , singlet state , conformational isomerism , crystallography , singlet fission , triplet state , ground state , divalent , computational chemistry , density functional theory , atomic physics , molecule , excited state , physics , organic chemistry
Energy differences, ΔX S‐t (X = E, H and G) (ΔX S‐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 C 4 H 4 C is a ground state with planar conformer respect to its corresponding nonplanar singlet state. Both singlet and triplet states of C 4 H 4 M (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 C 4 H 4 M to determine the aromatic character.