Abstract
A linear correlation between the Kovats retention indices I and the sum of 13C nuclear magnetic resonance chemical shifts in structural isomers of saturated hydrocarbons was revealed. The equation y = ax + b was found to describe this correlation with the coefficients a and b being –1.3 and 613.8, respectively, for structural isomers of pentane; –1.8 and 836.2 for isomers of hexane; –3.0 and 1210.1 for isomers of heptane. Analysis of the dependences based on the theory of generalized charges proves the theoretical concept of additive character of the charges and points to a significant role of p electrons in the adsorption process. On the other hand, analysis of literature data shows that obtained results may be useful for the further development of the theory of generalized charges.
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Aparkin, A.M., Pashinin, V.A. Linear Correlation between Kovats Retention Indices I and the Sum of 13C Nuclear Magnetic Resonance Chemical Shifts in the Structural Isomers of Saturated Hydrocarbons. Russ. J. Phys. Chem. 95, 101–105 (2021). https://doi.org/10.1134/S0036024421010027
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DOI: https://doi.org/10.1134/S0036024421010027