The Quantum-Chemical Prediction for Some NMR Spectral Parameters in Systems Based on Aromatic Polyamides

被引：2

作者：

Tokar, Andrey ^{[1
]}

Chihvintseva, Olga ^{[1
]}

Milosavljevic, Milan ^{[2
]}

机构：

[1] Dnipro State Agr & Econ Univ, Sergiya Yefremova St 25, UA-49009 Dnipro, Ukraine

[2] Nalco Water, Dept Belgrade, Naperville, IL USA

来源：

NEW TECHNOLOGIES, DEVELOPMENT AND APPLICATION VI, VOL 2 | 2023年 / 707卷

关键词：

ab initio calculations; H-1; NMR-spectrum; solvation energy; polarizable continuum method; Onsager solvation model;

D O I：

10.1007/978-3-031-34721-4_26

中图分类号：

TP18 [人工智能理论];

学科分类号：

081104 ; 0812 ; 0835 ; 1405 ;

摘要：

Using the ab initio methods of quantum chemistry a detailed theoretical study of the basic parameters for nuclear magnetic resonance spectra has been carried out using the example of N-phenylbenzamide, which plays the role of a prototype for a monomeric chain of aromatic polyamides, in particular phenylons. The calculation results are quite consistent with the data of this type, as obtained earlier, and indicate a valid reproduction of the spectral characteristics for the model system within the selected theoretical approximation, both in vacuo as well as in the medium of dipolar aprotic solvents, namely dimethylacetamide and dimethyl sulfoxide.

引用

页码：236 / 241

页数：6

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