info:eu-repo/semantics/article
Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations
Fecha
2006-12Registro en:
Rodriguez, Ana Maria; Koo, Joseph C. P.; Rojas, Dante E.; Peruchena, Nelida Maria; Enriz, Ricardo Daniel; Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 106; 7; 12-2006; 1580-1595
0020-7608
CONICET Digital
CONICET
Autor
Rodriguez, Ana Maria
Koo, Joseph C. P.
Rojas, Dante E.
Peruchena, Nelida Maria
Enriz, Ricardo Daniel
Resumen
A conformational and electronic study on N-acetyl-L-isoleucine-N- methylamide was carried out. All side-chain as well as backbone conformations were explored for this compound. Multidimensional conformational analysis predicts 81 structures in the case of N-acetyl-L-isoleucine-N-methylamide, 53 relaxed structures were determined at the DFT (B3LYP/6-31G(d)) level of theory. An exhaustive electronic study employing the atoms-in-molecules (AIM) method was carried out. In addition, the effects of three solvents (water, acetonitrile, and chloroform) were included in the calculations using the isodensity polarizable continuum model (IPCM) method.