Vibrational analyses employing cartesian coordinates |
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Authors: | H.L. Sellers L.B. Sims Lothar Schäfer D.E. Lewis |
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Affiliation: | Department of Chemistry, University of Arkansas, Fayetteville, 72701 ArkansasU.S.A. |
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Abstract: | Geometry-optimised ab initio (STO-3G minimal basis set) calculations have been carried out for S-trans and orthogonal forms of 1,3-butadiene. The central C-C bond is shorter (1.482 Å) in the S-trans form than the orthogonal form (1.504 Å). Calculations on the orthogonal form indicate that the additional bond length decrease destabilizes the σ bond. the stabilization of the S-trans form being associated with conjugative (or π delocalization) effects. |
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