Article
The Conformational Potential Energy Surface of Glycine: A Theoretical Study
Journal of the American Chemical Society
(1991)
Abstract
The conformational potential energy surface of nonionized glycine has been studied by using ab initio (6-310*, ST0-20) and semiempirical (AM1, PM3) methods. The MP2/6-31G*/ /RHF/6-310* potential energy surface was then used to calculate the Boltzmann equilibrium distribution and kinetics of conformational interconversion at various temperatures. The results of this study are compared to previous computational and experimental investigations of gas-phase glycine.
Disciplines
Publication Date
October, 1991
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 113 (1991): 7917, doi:10.1021/ja00021a015. Copyright 1991 American Chemical Society.
Citation Information
Jan H. Jensen and Mark S. Gordon. "The Conformational Potential Energy Surface of Glycine: A Theoretical Study" Journal of the American Chemical Society Vol. 113 Iss. 21 (1991) Available at: http://works.bepress.com/mark_gordon/110/