Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations

被引：6
|
作者：
Rodríguez, AM
Koo, JCP
Rojas, DE
Peruchena, NM
Enriz, RD
机构：
[1] Univ Nacl San Luis, Dept Quim, RA-5700 San Luis, Argentina
[2] Univ Toronto, Dept Chem, Lash Miller Chem Labs, Toronto, ON M5S 3H6, Canada
[3] Univ Toronto, Fac Pharm, Dept Pharmaceut Sci, Toronto, ON M5S 2S2, Canada
[4] FACENA Univ Nacl Nordeste, Dept Quim, Lab Estruct Mol & Propiedades, RA-3400 Corrientes, Argentina
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2006年 / 106卷 / 07期
关键词：
isoleucine; conformational study; DFT; IPCM calculations;
D O I：
10.1002/qua.20883
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：1580 / 1595
页数：16
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