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• W2026491145 endingPage "11572" @default.
• W2026491145 startingPage "11569" @default.
• W2026491145 abstract "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 ab 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(sp2)−C(sp2) and C(sp)−C(sp) single bond lengths are 1.508 and 1.446 Å, respectively, and that the theoretical resonance energies of 1,3-butadiene and 1,3-butadiyne are −7.9 and −15.8 kcal/mol, respectively." @default.
• W2026491145 created "2016-06-24" @default.
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• W2026491145 date "1996-01-01" @default.
• W2026491145 modified "2023-10-07" @default.
• W2026491145 title "Bond-Distorted Orbitals and Effects of Hybridization and Resonance on C−C Bond Lengths" @default.
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• W2026491145 doi "https://doi.org/10.1021/jp953433a" @default.
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