期刊论文

中文

青岛科技大学学报(自然科学版)

1672-6987

2013

34

4

362-367

10.3969/j.issn.1672-6987.2013.04.007

本校为第一机构

利用量子化学密度泛函理论(DFT)在6-311++G(d,p)水平上对5种磺胺类药分子(SN、ST、SD、SG、SMP)进行全优化计算.依据计算研究结果,对比分析了5种磺胺类药分子的几何结构、红外光谱、偶极矩和净电荷布居.结合从前线分子轨道和分子能量的理论角度,推导出它们的活性顺序为:SMP＞SD＞ST＞SG＞ SN,这与临床实验结果一致.

The all optimize stoichiometric calculation has been done about five kinds of sulfonamide-drugs by quantum chemical density functional theory（DFT）on the level of 6-311＋ ＋ G（d,p）,which has included SN,ST,SD,SG and SMP molecule.According to the calculated results,molecular geometric structure,infrared spectrum,dipole moment and the atom charge distribution have been circumstantiately analyzed and compared.Combined the front orbit theory and the molecular energy,we have found out the absolute bioactivity order was：SMPSDSTSGS...