INVESTIGADORES
ENRIZENRIZ] ricardoricardo] danieldaniel]
artículos
Título:
Conformational and electronic Study of N-acetyl.L-isoleucine-N-methylamide using DFT and IPCM calculations
Autor/es:
A.M.RODRIGUEZ, J.C.P:KOO, D. ROJAS, N.PERUCHENA AND R.D.ENRIZENRIZ]
Revista:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Editorial:
Wiley Interscience
Referencias:
Lugar: New Jersey; Año: 2006 vol. 106 p. 1580 - 1580
ISSN:
0020-7608
Resumen:
A conformational and electronic study on N-acetyl-l-isoleucine-Nmethylamide 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. 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. 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. 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. N-acetyl-l-isoleucine-Nmethylamide 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. 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. 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.
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