The mutual relationship between H-bonding and cation-π interactions: the estimation of individual binding energies in the Cation∙∙∙Adenine-Thymine ternary complex
Publish place: The first national conference on new technologies in Chemistry & Chemical Engineering
Publish Year: 1392
نوع سند: مقاله کنفرانسی
زبان: English
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NCNC01_381
تاریخ نمایه سازی: 14 شهریور 1392
Abstract:
The mutual relationship between cation-π and the individual hydrogen bond interactions in the cation∙∙∙adenine-thymine (Mz+∙∙∙A-T) complexes (Mz+= Li+, Na+, K+, Mg2+, Ca2+) have been studied at the MP2/6-311++G** level of theory. The cation-π and H-bonding interactions weaken each other. However, the cation-π interactions more influence the H-bondings. The effect of cation-π on the geometries and individual hydrogen bond (HB) energies of adenine-thymine (A-T) base pair have been investigated using electron charge densities calculated by the atoms in molecules (AIM) method at the hydrogen bond critical points (BCP). The results of AIM analysis are in good agreement with the calculated individual hydrogen bond energies. The cations with higher charge/radius (q/rad) ratio make more changes on the cation-π interactions, individual HB energies and the total binding energies of the A−T base pair.
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Authors
Ali Ebrahimi
Department of Chemistry, University of Sistan and Baluchestan, P.O. Box ۹۸۱۳۵–۶۷۴, Zahedan, Iran
Roya Behazin
Department of Chemistry, University of Sistan and Baluchestan, P.O. Box ۹۸۱۳۵–۶۷۴, Zahedan, Iran
Somayeh Abedini
Department of Chemistry, University of Sistan and Baluchestan, P.O. Box ۹۸۱۳۵–۶۷۴, Zahedan, Iran
Shiva Rezazadeh
Department of Chemistry, University of Sistan and Baluchestan, P.O. Box ۹۸۱۳۵–۶۷۴, Zahedan, Iran
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