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Liquid Crystals and their Application
Russian Journal

Zhidkie kristally i ikh prakticheskoe ispol'zovanie

Жидкие кристаллы и их практическое использование

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Rus Eng


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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2016, 16 (2), 46—51.
DOI: 10.18083/LCAppl.2016.2.46

Possibility of Hydrogen Bonding Between Molecules of Pentyl Ester of p-(N-α-D-Glucopyranoside)Aminobenzoic Acid

T. G. Volkova1, I. O. Talanova2

Author affiliations
1Ivanovo State University,
39 Ermak St., Ivanovo, 153025, Russia. 
2Ivanovo State Medical Academy,
8 Sheremetevsky Ave., Ivanovo, 153012, Russia. 

Possibility of intermolecular hydrogen bonds formation in associates of pentyl ester of p-(N-α-D-glucopyranoside)aminobenzoic acid was studied. In order to reveal the features of hydrogen bond system in H-complexes being studied the comparative analysis of experimental and theoretical IR spectra of dimer molecules was carried out. The assessment of interaction energy between two molecules and its decomposition by Morokum’s method was also given. It was found that the predominant contributions in the interaction energy were electrostatic and exchange repulsion terms. According to the obtained data, the cyclic form of glucose residue leads to low probability of associate formation.

Keywords: liquid crystals, hydrogen bonds, simulation

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