Artículo
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)2] forms
Fecha de publicación:
05/2000
Editorial:
National Research Council Canada-NRC Research Press
Revista:
Canadian Journal of Chemistry
ISSN:
0008-4042
e-ISSN:
1480-3291
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
To explore the conformation intricacies of the guanidine group in the arginine side chain, ab initio computations have been carried out with ethylguanidine and the ethyl guanidinium ion. HF computations have been performed using 3-21G and 6-31G basis sets and DFT calculations were carried out at the B3LYP/6- 31G(d) level of theory. The ethyl guanidinium ion has a single isomer due to its internal symmetry, although this structure has at least three conformations. However, several structures were found and optimized for ethylguanidine, involving the endo- and exo- orientation of the lone NH and torsional angle χ6, as well as the torsional modes associated with χ4 and χ5 Torsional angle χ5 gives rise to s-cis and s-trans structures.
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IMIBIO-SL)
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Citación
Mak, Melody L.; Salpietro, Salvatore J.; Enriz, Ricardo Daniel; Csizmadia, Imre G.; 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)2] forms; National Research Council Canada-NRC Research Press; Canadian Journal of Chemistry; 78; 5; 5-2000; 626-641
Compartir
Altmétricas