[1]刘靖丽,郭 惠,张 拴.吴茱萸碱结构和振动光谱的理论研究[J].四川师范大学学报(自然科学版),2018,(05):668-671.[doi:10.3969/j.issn.1001-8395.2018.05.016]
 LIU Jingli,GUO Hui,ZHANG Shuan.Theoretical Investigation on the Structure and Vibrational Spectra of Evodiamine[J].Journal of SichuanNormal University,2018,(05):668-671.[doi:10.3969/j.issn.1001-8395.2018.05.016]
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吴茱萸碱结构和振动光谱的理论研究()
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《四川师范大学学报(自然科学版)》[ISSN:1001-8395/CN:51-1295/N]

卷:
期数:
2018年05期
页码:
668-671
栏目:
基础理论
出版日期:
2018-06-15

文章信息/Info

Title:
Theoretical Investigation on the Structure and Vibrational Spectra of Evodiamine
文章编号:
1001-8395(2018)05-0668-04
作者:
刘靖丽 郭 惠 张 拴
陕西中医药大学 药学院, 陕西 咸阳 712046
Author(s):
LIU Jingli GUO Hui ZHANG Shuan
College of Pharmacy, Shaanxi University of Chinese Medicine, Xianyang 712046, Shaanxi
关键词:
吴茱萸碱 红外光谱 拉曼光谱 DFT
Keywords:
Evodiamine infrared spectra Raman spectra DFT
分类号:
O461
DOI:
10.3969/j.issn.1001-8395.2018.05.016
文献标志码:
A
摘要:
采用密度泛函理论B3LYP和B3PW91方法对吴茱萸碱的几何构型进行了全优化,得到吴茱萸碱的几何平衡结构参数.结果表明,吴茱萸碱是一个非平面结构的分子,与晶体结构吻合.在相同水平上计算了吴茱萸碱的红外和拉曼振动光谱,依据计算结果,对吴茱萸碱分子的振动基频进行了合理的指认和归属.在红外光谱中,所有振动模式均具有红外活性,最强的振动频率为1 720 cm-1,摩尔吸光系数为631 L/(mol·cm),归属于C21O22的伸缩振动.在拉曼光谱中,吴茱萸碱的所有振动模式也表现出了拉曼活性
Abstract:
In the present study, the geometry of evodiamine was fully optimized by the density functional theory at the B3LYP/6-311++G** and B3PW91/6-311++G** level. The calculated results showed that evodiamine was a non planar structure of molecule, in accordance with the crystal structure. The infrared and raman spectra of evodiamine were calculated at the same level. The assignment of fundamental vibrations for evodiamine molecule was obtained according to the calculated results. In the infrared spectrum, the vibration frequency of the strongest absorption peak was 1 720 cm-1, and the molar absorption coefficient was 631 L/(mol·cm), which was mainly contributed by the strecthing vibration mode of the C21O22 double bond. In the Raman specra, all vibration modes presented raman activity, the frequency of the strongest absorption peak was 3 200 cm-1, and the absorption intensity was 19.6 kM/mol, which was mainly contributed by the strecthing vibration mode of the N—H bond. The results can provide basis for the study of the relationship between the structure and bioactivity for evodiamine.

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期:2016-12-12 接受日期:2017-02-22
基金项目:国家自然科学基金青年基金(81001669)、陕西省教育厅项目(17JK0199)、陕西省中药基础与新药研究重点实验室项目(16JS024)和陕西省中医药管理局项目(ZYMS005)
第一作者简介:刘靖丽(1984—),女,讲师,主要从事理论与计算化学的研究,E-mail:sculiujl@126.com
更新日期/Last Update: 2018-04-15