DICP OpenIR
Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol
Zhao, Guang-Jiu1,2; Han, Ke-Li1; Han KL(韩克利)
关键词Hydrogen Bond Intramolecular Charge Transfer Tddft Time-resolved Infrared Spectra Excited State Internal Conversion
刊名JOURNAL OF COMPUTATIONAL CHEMISTRY
2008-09-01
DOI10.1002/jcc.20957
29期:12页:2010-2017
收录类别SCI
文章类型Article
部门归属11
项目归属1101
产权排名1;1
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]HEPTAMETHINE CYANINE DYE ; RESOLVED RESONANCE RAMAN ; DONOR-ACCEPTOR SYSTEMS ; AB-INITIO CALCULATIONS ; ELECTRON-TRANSFER ; BONDING NATURE ; 4-DIMETHYLAMINOBENZONITRILE DMABN ; VIBRATIONAL SPECTROSCOPY ; TRANSIENT ABSORPTION ; MOLECULAR-MECHANISM
英文摘要The time-dependent density functional theory (TDDFT) method was carried out to investigate the hydrogen-bonded intramolecular charge-transfer (ICT) excited state of 4-dimethylaminobenzonitrile (DMABN) in methanol (MeOH) solvent. We demonstrated that the intermolecular hydrogen bond C N center dot center dot center dot H-O formed between DMABN and MeOH can induce the C N stretching mode shift to the blue in both the ground state and the twisted intramolecular charge-transfer (TICT) state of DMABN. Therefore, the two components at 2091 and 2109 cm(-1) observed in the time-resolved infrared (TRIR) absorption spectra of DMABN in MeOH solvent were reassigned in this work. The hydrogen-bonded TICT state should correspond to the blue-side component at 2109 cm(-1) whereas not the red-side component at 2091 cm(-1) designated in the previous study. It was also demonstrated that the intermolecular hydrogen bond C N center dot center dot center dot H-O is significantly strengthened in the TICT state. The intermolecular hydrogen bond strengthening in the TICT state can facilitate the deactivation of the excited state via internal conversion (IC), and thus account for the fluorescence quenching of DMABN in protic solvents. Furthermore, the dynamic equilibrium of these electronically excited states is explained by the hydrogen bond strengthening in the TICT state. (C) 2008 Wiley Periodicals, Inc.
语种英语
原文出处查看原文
WOS记录号WOS:000258015500015
引用统计
被引频次:215[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/101175
专题中国科学院大连化学物理研究所
通讯作者Han KL(韩克利)
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714
Zhao, Guang-Jiu,Han, Ke-Li,Han KL. Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2008,29(12):2010-2017.
APA Zhao, Guang-Jiu,Han, Ke-Li,&韩克利.(2008).Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol.JOURNAL OF COMPUTATIONAL CHEMISTRY,29(12),2010-2017.
MLA Zhao, Guang-Jiu,et al."Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol".JOURNAL OF COMPUTATIONAL CHEMISTRY 29.12(2008):2010-2017.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Zhao, Guang-Jiu]的文章
[Han, Ke-Li]的文章
[韩克利]的文章
百度学术
百度学术中相似的文章
[Zhao, Guang-Jiu]的文章
[Han, Ke-Li]的文章
[韩克利]的文章
必应学术
必应学术中相似的文章
[Zhao, Guang-Jiu]的文章
[Han, Ke-Li]的文章
[韩克利]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。