Conformational and Electronic Study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations.

KOO, J. C. P.; RODRIGUEZ, A. M.; ROJAS, D.; NELIDA MARIA PERUCHENA; ENRIZ, D. R.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Wiley InterScience

Año: 2006 vol. 106 p. 1580 - 1595

0020-7608

A conformational and electronic study on N-acetyl-L-isoleucine-N-methylamide was carried out. All sidechain 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, 55 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.