STRUCTURAL-DYNAMIC MODEL OF THE CIS-CONFORMER OF BEHENIC ACID
L.M.Babkov1, M.D. Moskvitin2
1Saratov State University, Saratov, Russia
2Saratov State Technical University, Saratov, Russia
Abstract
In the IR spectra of behenic acid, measured in the temperature range 11–365 K, differences were found that could presumably be due to conformational changes and hydrogen bond dynamics. In order to substantiate the proposed assumptions using the B3LYP/6-31G(d) density functional theory method, structural-dynamic models of an isolated molecule of behenic acid (cis-isomer), its dimer formed by a hydrogen bond, and dimer conformers differing in the orientation angles of the dimer ring relative to the plane carbon skeleton of the alkyl radical, as well as two methylene groups closest to the dimeric ring relative to each other within 10º. Based on the analysis of the results of molecular modeling, it was found that rotations through angles within 10º, which are possible with increasing temperature, do not significantly affect the IR spectrum of behenic acid, and the detected temperature changes are largely determined by the dynamics of the hydrogen bond.
Speaker
M.D. Moskvitin
Saratov State Technical University
Russia
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