INVESTIGADORES
ENRIZENRIZ] ricardoricardo] danieldaniel]
artículos
Título:
An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH3-CH2-NH-C(=NH)NH2] and protonated [CH3-CH2-NH-C(NH2)+] forms
Autor/es:
M. L.MAK; S. SALPIETRO; ENRIZENRIZ] R D; I G CSIZAMDIA
Revista:
CANADIAN JOURNAL OF CHEMISTRY
Editorial:
NATL RESEARCH COUNCIL CANADA-N R C RESEARCH PRESS
Referencias:
Lugar: Otawa; Año: 2000 vol. 78 p. 626 - 626
ISSN:
0008-4042
Resumen:
To explore the conformation intricacies of the guanidine group in the arginine side chain, ab initio computationshave been carried out with ethylguanidine and the ethyl guanidinium ion. HF computations have been performedusing 3-21G and 6-31G basis sets and DFT calculations were carried out at the B3LYP/6-31G(d) leve! of theory. Theethyl guanidinium ion has a single isomer due to its interna! symmetry, although this structure has at least three conformations.However, severa! structures were found and optimized for ethylguanidine, involving the endo- andexo- orientation of the lone NH and torsional angle Xó, as well as the torsional modes associated with X4 and Xs·Torsional angle :X:s gives rise to s-cis and s-trans structures.
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