A comparison of L- and D-Asp and Asn alpha-radicals a case study for atropisomerism

Gerlei, Klara; YARLIGAN UYSAL, SELMA

doi:10.1016/j.comptc.2014.03.040

A comparison of L- and D-Asp and Asn alpha-radicals a case study for atropisomerism

Gerlei K. Z., YARLIGAN UYSAL S.

COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol.1038, pp.17-25, 2014 (SCI-Expanded, Scopus)

Publication Type: Article / Article
Volume: 1038
Publication Date: 2014
Doi Number: 10.1016/j.comptc.2014.03.040
Journal Name: COMPUTATIONAL AND THEORETICAL CHEMISTRY
Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Page Numbers: pp.17-25
Eskisehir Osmangazi University Affiliated: Yes

Abstract

Asp radical has enantiomeric D and L form, due to axis chirality. This pair of degenerate minima is occurring on a single 4D-Ramachandran Potential Energy Hyper Surface (PEHS). The beta D, and beta D radicals are interconverted on a pair of enantiotopic paths of the 4D-PENS each of which has a lower and a higher transition state. These barriers are always higher for the Asp in comparison to those of the Asn radical. (C) 2014 Elsevier B.V. All rights reserved.