井冈山大学学报（自然科学版）Issue(1)：21-28,8.DOI:10.3969/j.issn.1674-8085.2014.01.005
尿嘧啶-巴比妥酸分子间相互作用的密度泛函理论研究
DENSITY FUNCTIONAL THEORY ON THE INTERACTION OF URACIL AND BARBITURIC ACID
裴玲1
作者信息
- 1. 滨州学院化学与化工系，山东，滨州 256603
- 折叠
摘要
Abstract
In this paper the interaction between uracil(U) and barbituric acid(B) was studied by using the density functional theory (DFT) at the B3LYP/6-311G** level, for the purpose of further investigating the effect of barbituric acid on the structure of nucleic acid. The geometries were optimized and five B1-U, four B2-U and four B3-U stable complexes were obtained. Comparing the interaction energies after the correction of the basis set superposition error and zero point energies, it may show that the main form of the compound were B2-U-3, B2-U-1, B1-U-3 and B1-U-1. The stability of the series of complexes were consistent with the hydrogen bonding strength from the NBO analysis, namely hydrogen bonding strength determined the stability of the complexes, and natural bond orbital analysis could reveal the nature of interaction.关键词
尿嘧啶/巴比妥酸/密度泛函理论/相互作用能/自然键轨道Key words
uracil/barbituric acid/density functional theory/interaction energies/natural bond orbital分类
化学化工引用本文复制引用
裴玲..尿嘧啶-巴比妥酸分子间相互作用的密度泛函理论研究[J].井冈山大学学报（自然科学版）,2014,(1):21-28,8.
