芳烃结构分析中氢键效率的量子化学和光谱标准

IF 1 Q4 CHEMISTRY, MULTIDISCIPLINARY

Chemistry & Chemical Technology Pub Date : 2021-02-15 DOI:10.23939/CHCHT15.01.009

A. Tokar, S. Yefremov St. Dnipro Ukraine Economics, O. Chigvintseva

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引用次数: 2

摘要

本文用从头算方法研究了涤纶纤维填充苯纶聚合物基体中氢键效应的一些特征。作为模型化合物的n -苯基苯甲酰胺的分离和二聚结构形式的计算结果与该复合材料结构的光谱数据吻合良好。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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The Quantum-Chemical and Spectral Criteria for Hydrogen Bonding Efficiency in Structural Analysis of Aramides

Some features of hydrogen bonding effects for the phenylon polymer matrix filled with a terlon fiber have been investigated at ab initio approximation. The results of calculations for isolated and dimerized structural forms of N-phenylbenzamide as a model compound are in good agreement with the spectral data for this composite material building.

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来源期刊

Chemistry & Chemical Technology CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

1.70

自引率

44.40%

发文量