Insight into structure, stability and hydrogen bond in complexes of guanine and thymine at the molecular level using computational chemical method

Ngo Thi Hong Nhung; Dau Thi Thu Huong; Nguyen Tien Trung

doi:10.51316/jca.2022.020

Authors

Ngo Thi Hong Nhung Faculty of Natural Sciences, Quy Nhon University Author
Dau Thi Thu Huong Xuan Dieu high school, Binh Dinh, Vietnam Author
Nguyen Tien Trung Faculty of Natural Sciences, Quy Nhon University Author

DOI:

https://doi.org/10.51316/jca.2022.020

Keywords:

guanine, thymine, SAPT2+, red-shifting hydrogen bond

Abstract

Nine stable structures of complexes formed by interaction of guanine with thymine were located on potential energy surface at B3LYP/6-311++G(2d,2p). The complexes are quite stable with interaction energy from -5,8 to -17,7 kcal.mol^-1. Strength of complexes are contributed by hydrogen bonds, in which a pivotal role of N−H×××O/N overcoming C−H×××O/N hydrogen bond, up to to 3.5 times, determines stabilization of complexes investigated. It is found that polarity of N/C−H covalent bond over proton affinity of N/O site governs stability of hydrogen bond in the complexes. The obtained results show that the N/C−H×××O/N red-shifting hydrogen bonds occur in all complexes, and a larger magnitude of an elongation of N−H compared C-H bond length accompanied by a decrease of its stretching frequency is detected in the N/C−H×××O/N hydrogen bond upon complexation. The SAPT2+ analysis indicates the substantial contribution of attractive electrostatic energy versus the induction and dispersion terms in stabilizing the complexes.

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