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.TORDAY; B.PENKE; G.ZAMARBIDE; ENRIZ R.D.; J.GY PAP

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2000 vol. 528 p. 307 - 317

0166-1280

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.