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题名: Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol
作者: Zhao, Guang-Jiu1, 2;  Han, Ke-Li1
通讯作者: 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
发表日期: 2008-09-01
DOI: 10.1002/jcc.20957
卷: 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
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.
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
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000258015500015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/101175
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
Zhao, Guang-Jiu,Han, Ke-Li. 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.
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