INVESTIGADORES
ENRIZENRIZ] ricardoricardo] danieldaniel]
artículos
Título:
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
Autor/es:
L.TORDAY; B.PENKE; G.ZAMARBIDE; ENRIZENRIZ] R.D.; J.GY PAP
Revista:
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2000 vol. 528 p. 307 - 307
ISSN:
0166-1280
Resumen:
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.
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