Molecular orbital studies of conformers and the barrier to internal rotation in 1,3-butadiene |
| |
Authors: | PN Skancke James E Boggs |
| |
Institution: | Department of Chemistry, University of Texas, Austin, Texas 78712 U.S.A. |
| |
Abstract: | The potential curve for rotation around the central bond in 1,3-butadiene has been estimated by ab initio calculations using Gaussian-type basis functions. The calculations, which also include limited geometry variation during rotation, suggest that in the SCF approximation the second stable form of the molecule is a gauche conformation rather than a cis. The predicted energy difference between the planar trans ground state and the stable gauche form is 2.7 kcal/mole and the barrier to internal rotation is found to be 6.0 kcal/mole using a (9,5) basis for carbon and 4s functions on hydrogen. |
| |
Keywords: | Permanent address: Institute of Medical Biology The University of Tromsø Box 977 9001 Tromsø Norway |
本文献已被 ScienceDirect 等数据库收录! |
|