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Density Functional Theory Study of the Interaction between Thymine and Luteolin
Authors:Xiaolan Wang  Wanfei Cai  Yan Zheng  Laicai Li  Anmin Tian
Institution:1. College of Chemistry and Material Science, Sichuan Normal University, Chengdu, Sichuan 610066, China;2. College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, China
Abstract:The density function B3LYP method has been used to optimize the geometries of the luteolin, thymine and luteolin‐thymine complexes at 6‐31+G?? basis. The vibrational frequencies have been studied at the same level to analyze these seventeen complexes, respectively. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been utilized to investigate the hydrogen bonds involved in all the systems. The interaction energies of the complexes corrected by basis set superposition error are between ?93.00–?76.69 kJ/mol. The calculating results indicate that strong hydrogen bonding interactions have been found in the luteolin‐thymine complexes.
Keywords:density functional theory  hydrogen bond  basis set superposition error  thymine  luteolin
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