|本期目录/Table of Contents|

[1]关怀昱,薛佳丹.2-甲基-1-硝基萘激发态分子内氢转移的瞬态吸收光谱及其理论计算研究[J].浙江理工大学学报,2017,37-38(自科5):742-746.
 GUAN Huaiyu,XUE Jiadan.Investigation on Nanosecond Transient Absorption Spectroscopyand Theoretical Calculation of Excitedstate IntramolecularHydrogen Transfer of 2Methyl1Nitronaphthalene[J].Journal of Zhejiang Sci-Tech University,2017,37-38(自科5):742-746.
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2-甲基-1-硝基萘激发态分子内氢转移的瞬态吸收光谱及其理论计算研究()
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浙江理工大学学报[ISSN:1673-3851/CN:33-1338/TS]

卷:
第37-38卷
期数:
2017年自科5期
页码:
742-746
栏目:
出版日期:
2017-08-30

文章信息/Info

Title:
Investigation on Nanosecond Transient Absorption Spectroscopyand Theoretical Calculation of Excitedstate IntramolecularHydrogen Transfer of 2Methyl1Nitronaphthalene
文章编号:
1673-3851 (2017) 05-0742-05
作者:
关怀昱薛佳丹
浙江理工大学理学院,杭州 310018
Author(s):
GUAN Huaiyu XUE Jiadan
School of Sciences, Zhejiang Sci-Tech University, Hangzhou 310018, China
关键词:
硝基多环芳烃三重态纳秒瞬态吸收CASSCF激发态分子内氢转移
分类号:
O644.12
文献标志码:
A
摘要:
利用纳秒瞬态吸收光谱技术和密度泛函理论(DFT)、完全活化空间自洽场(CASSCF)等计算方法,研究了2-甲基-1-硝基萘(2M1NN)在有机溶剂中的激发态分子内氢转移反应。通过实验获得了2M1NN的瞬态吸收光谱和动力学常数,400 nm处拟合得到3个衰减时间常数,其中25 μs的物种指认为三重态分子内氢转移后生成的顺式硝酸亚基中间体。实验获得二茂铁猝灭三重态2M1NN的速率常数为1.77×10 10  mol -1·dm 3·s -1。理论计算预测了可能的氢转移通道,推测分子内氢转移的机理为三重态2M1NN发生分子内氢转移生成双自由基中间体,再系间窜越生成硝酸亚基中间体。

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期: 2017-01-07
网络出版日期: 2017-03-28
基金项目: 浙江理工大学科研启动基金项目(1206841-Y);浙江省自然科学基金项目(LY16B030008);国家自然科学基金项目(21202032,21473163)
作者简介: 关怀昱(1991-),男,湖南长沙人,硕士研究生,主要从事光化学反应动力学方面的研究
通信作者: 薛佳丹,E-mail:jenniexue@126.com
更新日期/Last Update: 2017-09-26