|本期目录/Table of Contents|

[1]李磊,刘鹏,郑银萍,等.环己烯酮紫外光谱及其溶剂效应的[J].浙江理工大学学报,2013,30(01):109-113.
　LI Lei,LIU Peng,ZHEGN Yin ping,et al. Density Functional Theory Investigation on UV Absorption Spectra of2Cyclohexen1one and Solvent Effects[J].Journal of Zhejiang Sci-Tech University,2013,30(01):109-113.
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环己烯酮紫外光谱及其溶剂效应的()
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浙江理工大学学报[ISSN:1673-3851/CN:33-1338/TS]

卷:
第30卷
期数:
2013年01期
页码:
109-113
栏目:
(自科)生物与生命科学
出版日期:
2013-01-20

文章信息/Info

Title:
 Density Functional Theory Investigation on UV Absorption Spectra of2Cyclohexen1one and Solvent Effects
文章编号:
16733851 (2013) 01010905
作者:
李磊;  刘鹏;  郑银萍;  郑旭明
浙江理工大学化学系， 杭州 310018
Author(s):
 LI Lei;  LIU Peng;  ZHEGN Yinping;  ZHEGN Xuming
 Department of Chemistry, Zhejiang SciTech University, Hangzhou 310018, China
关键词:
环己烯酮;  紫外光谱;  电子跃迁;  溶剂效应;  密度泛函理论计算
分类号:
O643.12
文献标志码:
A
摘要:
     针对2\|环己烯酮在不同溶剂中紫外吸收谱带发生位移的现象，采用密度泛函理论结合极化连续介质模型(PCM)和自洽等密度表面极化连续介质模型(SCIPCM)，研究2\|环己烯酮的电子激发光谱及其溶剂效应。结果表明：SCIPCM溶剂模型对2\|环己烯酮在非质子性溶剂和质子性溶剂中的电子跃迁能的估算是合适的。计算并指认了2\|环己烯酮和2\|环己烯酮(H2O)n簇合物(n=1,2)的紫外光谱，并发现R2簇合物有两个特有电子跃迁带。簇合物的氢键稳定化能计算结果表明R2簇合物是最稳定的构型。R2簇合物的计算光谱与实验光谱基本吻合，说明氢键的相互作用是2环己烯酮在水中紫外吸收谱带红移的主要原因。

参考文献/References:

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备注/Memo

备注/Memo:
 收稿日期： 2012-05-22
基金项目： 国家自然科学基金项目（21033002）
作者简介： 李磊（1985-），男，山东滕州人，硕士研究生，主要从事光化学反应动力学的研究。
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