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II conjugation in the butadiene
Author(s) -
Mo YiRong,
Wu Wei,
Zhang QianEr
Publication year - 1995
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19950130105
Subject(s) - chemistry , delocalized electron , bond length , valence (chemistry) , bond order , ab initio , single bond , crystallography , valence bond theory , resonance (particle physics) , natural bond orbital , basis set , sextuple bond , computational chemistry , stereochemistry , molecule , density functional theory , atomic physics , molecular orbital , group (periodic table) , organic chemistry , crystal structure , physics
Abstract The π electronic delocalization in trans ‐C 4 H 6 and cis ‐C 4 H 6 has been investigated in the frame of ab initio valence bond theory with 6–31G basis set. The result shows that the C sp2 ‐C sp2 single bond length (1.506 Å) is only about 0.024 Å shorter than the C sp3 ‐C sp3 bond, thus the central bond length shortening would be mainly due to π conjugation. The theoretical resonance energies of the trans ‐C 4 H 6 and cis ‐C 4 H 6 are 8.48 and 7.44 kcal/mol, respectively.