Density Functional Theory Study of the Interaction between Thymine and Luteolin

The density function B3LYP method has been used to optimize the geometries of the luteolin, thymine and lute- olin-thymine complexes at 6-31＋G＊ basis. The vibrational frequencies have been studied at the same level to ana- lyze these seventeen complexes, respectively. Theories of atoms in molecules...

Full description

Saved in:

Bibliographic Details
Published in:	Chinese journal of chemistry Vol. 30; no. 3; pp. 727 - 732
Main Author:	王晓岚蔡皖飞郑妍李来才田安民
Format:	Journal Article
Language:	English
Published:	Weinheim WILEY-VCH Verlag 01-03-2012 WILEY‐VCH Verlag Wiley Subscription Services, Inc
Subjects:	B3LYP方法 basis set superposition error density functional theory hydrogen bond luteolin thymine 复合物密度泛函理论木犀草素氢键相互作用相互作用能胸腺嘧啶自然键轨道
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Description
Summary:	The density function B3LYP method has been used to optimize the geometries of the luteolin, thymine and lute- olin-thymine complexes at 6-31＋G＊ basis. The vibrational frequencies have been studied at the same level to ana- lyze 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.
Bibliography:	31-1547/O6 density functional theory, hydrogen bond, basis set superposition error, thymine, luteolin Wang, Xiaolan Cai, Wanfei Zheng, Yan Li, Laicai Tian, Anmin a College of Chemistry and Material Science, Sichuan Normal University, Chengdu, Sichuan 610066, China b College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, China The density function B3LYP method has been used to optimize the geometries of the luteolin, thymine and lute- olin-thymine complexes at 6-31＋G＊ basis. The vibrational frequencies have been studied at the same level to ana- lyze 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. ark:/67375/WNG-FZ5M0K3F-W istex:40F1A278517F2B197A317B1DE760ADB3B78CB71B ArticleID:CJOC201280019
ISSN:	1001-604X 1614-7065
DOI:	10.1002/cjoc.201280019