화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.28, 11569-11572, 1996
Bond-Distorted Orbitals and Effects of Hybridization and Resonance on C-C Bond Lengths
A localized one-electron orbital base, called bond-distorted orbital, is introduced to study hypothetically localized structures in the framework of valence bond theory. The use of valence bond method with bond-distorted orbitals allows us to evaluate the effects of hybridization and resonance on carbon-carbon bond lengths at the nb initio level. Valence bond self-consistent field studies on the delocalized and hypothetically localized structures of 1,3-butadiene and 1,3-butadiyne show that the theoretical C(sp(2))-C(sp(2)) and C(sp)-C(sp) single bond lengths are 1.508 and 1.446 Angstrom, respectively, and that the theoretical resonance energies of 1,3-butadiene and 1,3-butadiyne are -7.9 and -15.8 kcal/mol, respectively.