Theoretical study of the mechanism of formation of 4-aminoisoxazoles. 1. Structure of 2-cyano-2-[(2-oxo-2-phenylethoxy)imino]-N-phenylacetamide in the crystal and solution

被引：1
|
作者：
Kislyi, V. P. [1 ]
Danilova, E. B. [1 ]
机构：
[1] Russian Acad Sci, ND Zelinsky Inst Organ Chem, Moscow 119991, Russia
来源：
CHEMISTRY OF HETEROCYCLIC COMPOUNDS | 2013年 / 49卷 / 07期
关键词：
aminoisoxazole; hydroxyiminonitrile; B3LYP; chemical shift; density functional method; GIAO; X-ray structural analysis; AB-INITIO; BARRIER; ROTATION; BOND;
D O I：
10.1007/s10593-013-1341-y
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
In a study of the mechanism for formation of 4-aminoisoxazoles, we carried out a conformational analysis of substituted oximinonitriles using DFT, HF, and MP2 methods. The structure of 2-cyano-2-[(2-oxo-2-phenylethoxy)imino]-N-phenylacetamide in the crystal is in good agreement with the conformation in solution determined using the B3LYP/6-311++G(d,p) density functional method.
引用
收藏
页码：1033 / 1041
页数：9
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