AN AB-INITIO QUANTUM-MECHANICAL STUDY OF THIOESTERS

Authors
DEERFIELD DW PEDERSEN LG
Citation
Dw. Deerfield et Lg. Pedersen, AN AB-INITIO QUANTUM-MECHANICAL STUDY OF THIOESTERS, Journal of molecular structure. Theochem, 358, 1995, pp. 99-106
Citations number
35
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
358
Year of publication
1995
Pages
99 - 106
Database
ISI
SICI code
0166-1280(1995)358:<99:AAQSOT>2.0.ZU;2-S
Abstract
Model thioesters have been studied using ab initio quantum mechanical computations to determine the geometry and difference in energy for in herent rotamers. The Z isomer of the thioester is found to be 4.9 kcal mol(-1) (Delta G(298)(0) more Stable than the E isomer, with the barr ier for rotation (Z --> E) 10.1 kcal mol(-1) (Delta G(298)double dagge r). Parameters for molecular mechanics computations are provided.