Conformational study of 'Cis and trans' N-formyl-N-methyl-L-glycine-N′-amide and N-acetyl-N-methyl-L-glycine-N′-methylamide.: An ab-initio and DFT study

被引：6

作者：

Enriz, RD ^{[1
]}

Morales, ME ^{[1
]}

Baldoni, HA ^{[1
]}

机构：

[1] Univ Nacl San Luis, Fac Quim Bioquim & Farm, Dept Quim, RA-5700 San Luis, Argentina

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 731卷 / 1-3期

关键词：

conformation; N-methyl-L-glycine-N-methyllamine; ab-initio and DFT calculations; sarcosine;

D O I：

10.1016/j.theochem.2005.02.085

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 study of cis and trans N-formyl-N-methyl-L-glycine-N'-amide and N-acetyl-N-methyl-L-glycine-N'-methylamide was carried out. Ab-initio (RHF/3-21G, RHF/6-31G(d) and DFT B3LYP/6-31G(d)) calculations were performed. The Potential Energy Surfaces (PESs) of these compounds were analysed and compared with the PES previously obtained for formylglycinamide. Only one conformation, the form, was obtained from DFT calculations for the trans isomers. Two conformations (epsilon and delta) were obtained for the cis isomers of these compounds. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：177 / 185

页数：9

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