Investigation of solvent effect on adenine-thymine base pair interaction

In this research, the nature and properties of hydrogen bond interactions in adenine-thymine complex have been investigated using density functional (B3LYP and M06-2X) and perturbative (MP2) methods. All calculations have been carried out by the aug-cc-pVDZ basis set. The existence and nature of the weak C-H... O hydrogen bond, in adenine-thymine complex in the gas phase and different solvents, have been investigated. As the solvent effect, the correlation between atoms in molecules (AIM) parameters and geometrical properties of the considered complex have been studied. In addition, solvent effect on the frontier orbital energies, hardness and dipole moment of adenine-thymine complex have been investigated. (C) 2017 Elsevier B.V. All rights reserved.