THEORETICAL STUDY OF THE MECHANISM OF FORMATION OF 4-AMINOISOXAZOLES. 1. STRUCTURE OF 2-CYANO-2-[(2-OXO-2-PHENYLETHOXY)IMINO]-<i>N</i>-PHENYLACETAMIDE IN THE CRYSTAL AND SOLUTION

Authors

  • В. П. Кислый N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
  • Е. Б. Данилова N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences

DOI:

https://doi.org/10.1007/787

Keywords:

aminoisoxazole, hydroxyiminonitrile, B3LYP, chemical shift, density functional method, GIAO, X-ray structural analysis

Abstract

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.

Authors: V. P. Kislyi and E. B. Danilova.

English Translation in Chemistry of Heterocyclic Compounds, 2013, 49 (7), pp 1033-1041

http://link.springer.com/article/10.1007/s10593-013-1341-y

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Published

2013-07-02

Issue

No. 7 (2013)

Section

Original Papers