An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis:an ab initio study

Authors
Torday, LL Penke, B Zamarbide, G Enriz, RD Papp, JG
Citation
Ll. Torday et al., An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis:an ab initio study, J MOL ST-TH, 528, 2000, pp. 307-317
Citations number
12
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
528
Year of publication
2000
Pages
307 - 317
Database
ISI
SICI code
0166-1280(20000825)528:<307:AECAO3>2.0.ZU;2-8
Abstract
Ab initio conformational analysis has been carried out on 3-mercapto-propan amide, (R)- and (S)-2-methyl-3-mercapto-propanamide as well as their S-depr otonated conjugate basis. They were carried out at the HF/3-21G level of th eory. The topology of the conformational potential energy surfaces and hype rsurfaces have been analysed. (C) 2000 Elsevier Science B.V. All rights res erved.