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  3. Volume 15, Number 1, 2021
  4. The Quantum-Chemical and Spectral Criteria for Hydrogen Bonding Efficiency in Structural Analysis of Aramides

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

JCCT.
2021;
Volume 15, Number 1
: pp. 9 - 15
https://doi.org/10.23939/chcht15.01.009
Authors:
  1. Andrey Tokar
  2. Olga Chigvintseva
1
Dnipro State University of Agriculture and Economics
2
Dnipropetrovsk State University of Agriculture and Economics

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.

ab initio calculation
density functional method
topological analysis
atoms-in-molecules theory
natural bond orbital
harmonic vibration frequency
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