修饰的β-环糊精包合作用机理的量子化学模拟研究胡春霞1，冯圣玉1*，张翀2,吕冰洁3

J4 ›› 2012, Vol. 47 ›› Issue (11): 1-6.

• 化学 • 下一篇

修饰的β-环糊精包合作用机理的量子化学模拟研究胡春霞1，冯圣玉1*，张翀2,吕冰洁3

胡春霞¹，冯圣玉¹*，张翀²,吕冰洁³

1.山东大学化学与化工学院，山东济南 250100； 2.聊城大学化学化工学院，山东聊城 252059;
3.山东省实验中学，山东济南 250001

收稿日期:2012-06-04 出版日期:2012-11-20 发布日期:2012-11-26
通讯作者: 冯圣玉(1958- )，男，教授，博导，主要从事有机硅化合物与聚合物、有机硅耐高温材料、功能有机硅高分子、有机硅/无机杂化材料、活泼有机硅中间体等领域的理论与应用研究. Email: fsy@sdu.edu.cn
作者简介:胡春霞(1975- )，女，博士后，主要研究方向为量子化学理论方法研究及材料科学中的理论化学问题. Email: chunxiahu@sdu.edu.cn
基金资助:
国家自然科学基金资助项目(21003162，20108025)；教育厅科研发展计划资助项目(J09LB15)；山东省“泰山学者”建设工程专项经费资助项目

Theoretical study on the clathration of modified β-cyclodextrin with trans-resveratrol

HU Chun-xia¹, FENG Sheng-yu^1*, ZHANG Chong², L Bing-jie³

1. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, Shandong, China;
2. College of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, Shandong, China;
3. Shandong Experimental High School, Jinan 250001, Shandong, China

Received:2012-06-04 Online:2012-11-20 Published:2012-11-26

摘要/Abstract

摘要：

采用ONIOM (B3LYP/631G*:PM3)方法模拟研究了修饰的β-环糊精(β-CD)与反式白藜芦醇 (transresveratrol, TR)的包合过程。研究发现：(1) 穿越和旋转两个模式的结合才能得到修饰的β-环糊精和TR最稳定的包合物；(2) 偶极作用和电荷转移是β-环糊精与TR形成包合物的主要驱动力；(3) 氢键的形成有助于包合物的稳定；(4) 在298.15K和101kPa的条件下，修饰β-环糊精与TR在气态的环境中形成包合物的过程是焓驱动过程。

关键词: 修饰β-环糊精；反式白藜芦醇(TR)；包合物

Abstract:

The inclusion process of modified β-cyclodextrin (β-CD) with transresveratrol (TR) was studied by the ONIOM (B3LYP/6。31G*:PM3) method. The following conclusions were obtained: (1) the most stable inclusion compound was got by combining the passing process and the cycling process; (2) the possible driving forces for the inclusion complexes were charge transfer and dipoledipole interactions; (3) the hydrogen bonds played an important role in the stability of the inclusion compounds; (4) the formation of modified-β-CD inclusion compounds was predicted to be an enthalpy-driven process at the temperature of 298.15 K and 1 atm in gas phase.

Key words: β-cyclodextrin; trans-resveratrol; inclusion compound

胡春霞1，冯圣玉1*，张翀2,吕冰洁3. 修饰的β-环糊精包合作用机理的量子化学模拟研究胡春霞1，冯圣玉1*，张翀2,吕冰洁3[J]. J4, 2012, 47(11): 1-6.

HU Chun-xia1, FENG Sheng-yu1*, ZHANG Chong2, L Bing-jie3. Theoretical study on the clathration of modified β-cyclodextrin with trans-resveratrol[J]. J4, 2012, 47(11): 1-6.

参考文献

多维度评价

Viewed

Full text

Abstract

Cited

Shared

Discussed

修饰的β-环糊精包合作用机理的量子化学模拟研究胡春霞1，冯圣玉1*，张翀2,吕冰洁3

Theoretical study on the clathration of modified β-cyclodextrin with trans-resveratrol

PDF (PC)

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 0

多维度评价

本文评价

推荐阅读 0