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[1]邱朦朦,薛佳丹,王惠钢.2-吡嗪腈的激发态结构动力学研究[J].浙江理工大学学报,2014,31-32(自科4):474-480.
　KONG Gao fei,JIN Min,ZHU Lian lian,et al.Research of Isolation and Identification of Bacillus Pumilusand Its Culturing Conditions[J].Journal of Zhejiang Sci-Tech University,2014,31-32(自科4):474-480.
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2-吡嗪腈的激发态结构动力学研究()
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浙江理工大学学报[ISSN:1673-3851/CN:33-1338/TS]

卷:
第31-32卷
期数:
2014年自科4期
页码:
474-480
栏目:
物理与化学
出版日期:
2014-07-10

文章信息/Info

Title:
Research of Isolation and Identification of Bacillus Pumilusand Its Culturing Conditions
文章编号:
1673-3851 (2014) 04-0474-07
作者:
邱朦朦;  薛佳丹;  王惠钢
浙江理工大学理学院, 杭州 310018
Author(s):
KONG Gaofei;  JIN Min;  ZHU Lianlian;  LIN Gaoqiang;  LIU Xiaochuan
Bioengineering Institute, Zhejiang Sci-Tech University, Hangzhou 310018, China
关键词:
2-吡嗪腈;  紫外光谱;  电子跃迁;  共振拉曼光谱;  密度泛函理论;  光诱导反应动力学
分类号:
O643.12
文献标志码:
A
摘要:
采用密度泛函理论计算获得了2-吡嗪腈(2-CP)在气相中的电子吸收光谱,通过实验获得了2-CP在水、甲醇、乙腈和环己烷中的紫外吸收光谱和共振拉曼光谱。在B3LYP/6 311+G( d,p )计算水平上,发现A 带和B 带的电子跃迁主体为π→π *。A带共振拉曼光谱指认为6个基频的振动模式及其泛频和组合频,其中υ 16 (N1/N4面内弯曲振动),υ 14 (吡嗪环呼吸振动),υ 10 (C2C7伸缩振动+C3H9面内弯曲振动)的基频、泛频和组合频对拉曼光谱强度的贡献最大。在B 带,2-CP的结构反应动力学主要沿着υ 5(C2C3/C5C6对称伸缩振动)和υ 14(吡嗪环呼吸振动)反应坐标展开。A 带与B 带的主要贡献振动模的强度不同,结果表明,A 带与B 带的激发态反应动力学的结构存在差异。

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期： 2013-11-29
作者简介： 邱朦朦(1989-),男,安徽颍上人,硕士研究生,主要从事光化学反应动力学研究
更新日期/Last Update: 2014-09-18