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

L. L. Torday, B. Penke, G. Zamarbide, R. D. Enriz, J. Papp

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Ab initio conformational analysis has been carried out on 3-mercapto-propanamide, (R)- and (S)-2-methyl-3-mercaptopropanamide as well as their S-deprotonated conjugate basis. They were carried out at the HF/3-21G level of theory. The topology of the conformational potential energy surfaces and hypersurfaces have been analysed. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)307-317
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Volume528
DOIs
Publication statusPublished - Aug 25 2000

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Potential energy surfaces
topology
potential energy
Topology

Keywords

  • (R)- and (S)-2-methyl-3-mercapto-propanamide
  • 3-Mercapto-propanamide
  • S-deprotonated conjugate basis

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

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TY - JOUR

T1 - An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis

T2 - An ab initio study

AU - Torday, L. L.

AU - Penke, B.

AU - Zamarbide, G.

AU - Enriz, R. D.

AU - Papp, J.

PY - 2000/8/25

Y1 - 2000/8/25

N2 - Ab initio conformational analysis has been carried out on 3-mercapto-propanamide, (R)- and (S)-2-methyl-3-mercaptopropanamide as well as their S-deprotonated conjugate basis. They were carried out at the HF/3-21G level of theory. The topology of the conformational potential energy surfaces and hypersurfaces have been analysed. (C) 2000 Elsevier Science B.V.

AB - Ab initio conformational analysis has been carried out on 3-mercapto-propanamide, (R)- and (S)-2-methyl-3-mercaptopropanamide as well as their S-deprotonated conjugate basis. They were carried out at the HF/3-21G level of theory. The topology of the conformational potential energy surfaces and hypersurfaces have been analysed. (C) 2000 Elsevier Science B.V.

KW - (R)- and (S)-2-methyl-3-mercapto-propanamide

KW - 3-Mercapto-propanamide

KW - S-deprotonated conjugate basis

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