A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study.

Autor: Brela MZ; Faculty of Chemistry, Jagiellonian University, 30-387 Kraków, Gronostajowa 2, Poland. Electronic address: brela@chemia.uj.edu.pl., Klimas O; Faculty of Chemistry, Jagiellonian University, 30-387 Kraków, Gronostajowa 2, Poland., Boczar M; Faculty of Chemistry, Jagiellonian University, 30-387 Kraków, Gronostajowa 2, Poland., Nakajima T; RIKEN, Center for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan., Wójcik MJ; Faculty of Chemistry, Jagiellonian University, 30-387 Kraków, Gronostajowa 2, Poland; RIKEN, Center for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
Jazyk: angličtina
Zdroj: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2020 Aug 15; Vol. 237, pp. 118398. Date of Electronic Publication: 2020 Apr 22.
DOI: 10.1016/j.saa.2020.118398
Abstrakt: In this work we present the comparison study of Adenine and Thymine crystals based on the hydrogen bond dynamics. The ab initio molecular dynamics have been used as the base for the further studied interactions observed inside crystals. The generated power spectra, as well as the fluctuation of the interaction energies, showed large differences between hydrogen bond networks in the considered crystals. The analysis of intermolecular interactions have been done base on the reactivity descriptors as well frontiers orbitals along trajectories. The main results showed that in adenine crystals the intermolecular interactions have three directions and fluctuate, while in the thymine crystal have only two directions and are weak but stable. These results explain also on the difference between adenine and thymine melting temperature.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2020 The Authors. Published by Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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