Correlation between Kovats Retention Indices and the Chemical Shifts of Protons in the Magnetic Resonance Spectra of Saturated Hydrocarbons

被引：0
|
作者：
Aparkin, A. M. [1 ]
Pashinin, V. A. [1 ]
Kozlov, I. A. [2 ]
机构：
[1] Russian Univ Transport MIIT, Moscow 127992, Russia
[2] Fed Ctr High Technol, Natl Res Inst Civil Def & Emergencies, Moscow, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2022年 / 96卷 / 03期
关键词：
Kovats retention indices; theory of generalized charges; chemical shifts of magnetic resonance protons; intermolecular interactions; correlation; saturated hydrocarbons of normal structure; ADSORPTION;
D O I：
10.1134/S0036024422030049
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A correlation is established between Kovats retention indices and the total chemical shifts of the magnetic resonance protons of molecules of saturated hydrocarbons of normal structure. The correlation is described by an equation of the form y = ax + b with parameters a = 34.41 and b = 57.95. It is found that the correlation between Kovats retention indices and the total values of the chemical shifts of protons is determined by the distribution of electrons in the molecules of saturated hydrocarbons of normal structure. Based on the obtained data, it is concluded that 1s-electrons play an important role in adsorption. The additivity of chemical shifts of protons is explained using the theory of generalized charges and that of NMR. An analysis of the literature data shows the results from this work could be used to improve the theory of generalized charges.
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页码：593 / 597
页数：5
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