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Conformational and electronic study of N ‐acetyl‐ L ‐isoleucine‐ N ‐methylamide using DFT and IPCM calculations
Author(s) -
Rodríguez Ana M.,
Koo Joseph C. P.,
Rojas Dante E.,
Perucheélida M.,
Enriz Ricardo D.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20883
Subject(s) - chemistry , polarizable continuum model , computational chemistry , polarizability , quantum chemical , electronic structure , molecule , stereochemistry , chloroform , acetonitrile , conformational isomerism , organic chemistry , solvation
Abstract 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. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006