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| 槲皮素分子的几何构型优化 | |
| 引用本文： | 李涛洪,宋仲容,李聪,潘蓄林. 槲皮素分子的几何构型优化[J]. 云南大学学报(自然科学版), 2004, 26(3): 245-250 |
| 作者姓名： | 李涛洪 宋仲容 李聪 潘蓄林 |
| 作者单位： | 1. 云南大学,化学系,云南,昆明,650091 2. 渝西学院,化学系,重庆,402168 |
| 基金项目： | 云南省与中国科学院省院合作项目(2000YK-01)，重庆市教育委员会科技计划项目(B3-6-61). |
| 摘 要： | 以槲皮素分子为例用DFT/B3LYP5种基组,HF3种基组,和AM1方法分别进行了结构全优化,并将优化结果与实验结构进行比较.就计算与实验数据的异同,基组与优化效果的关系,最低能量对照等作了分析,进而对非平面共轭有机分子的构型优化提出建议. |
| 关 键 词： | 槲皮素 B3LYP HF AM1 构型优化 |
| 文章编号： | 0258-7971(2004)03-0245-06 |
| 修稿时间： | 2003-09-28 |
Optimization of the geometry structure of quercetin molecule |
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| LI Tao-hong,SONG Zhong-rong,LI Cong,PAN Xu-lin. Optimization of the geometry structure of quercetin molecule[J]. Journal of Yunnan University(Natural Sciences), 2004, 26(3): 245-250 | |
| Authors: | LI Tao-hong SONG Zhong-rong LI Cong PAN Xu-lin |
| Affiliation: | LI Tao-hong~1,SONG Zhong-rong~2,LI Cong~1,PAN Xu-lin~2 |
| Abstract: | Optimizations of the geometry structure of quercetin were performed using DFT/B3LYP with five basis sets,HF with three basis sets and semi-empirical method AM1.Then a comparison among the calculated and the experimental results from the determination of crystal structures was done.Several advices have been given that are related with the geometry optimization of the organic molecules which have non-planar and conjugated structure,based on the analysis of the differences between the optimized and the experimental geometries,the relationship and the contrast of minimum energies between basis sets and the optimized results. |
| Keywords: | quercetin B3LYP HF AM1 geometry optimization |
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