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题名: Time-Dependent Density Functional Theory Study on the Electronic Excited-State Hydrogen-Bonding Dynamics of 4-Aminophthalimide (4AP) in Aqueous Solution: 4AP and 4AP-(H2O)(1,2) Clusters
作者: Wang, Rui2;  Hao, Ce2;  Li, Peng1;  Wei, Ning-Ning2;  Chen, Jingwen2;  Qiu, Jieshan2
关键词: excited state ;  hydiogen-bonding dynamics ;  TDDFT ;  electronic spectra ;  infrarcd spectra
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2010-08-01
DOI: 10.1002/jcc.21504
卷: 31, 期:11, 页:2157-2163
收录类别: SCI
文章类型: Article
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 has been carried out to investigate the excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in hydrogen-donating water solvent The infrared spectra of the hydrogen-bonded solute-solvent complexes in electronically excited state have been calculated using the TDDFT method We have demonstrated that the intermolecular hydrogen bond C= O H-O and N-H O-H in the hydrogen-bonded 4AP-(H2O)(2) trimer are significantly strengthened in the electronically excited state by theoretically monitoring the changes of the bond lengths of hydrogen bonds and hydrogen-bonding groups in different electronic states The hydrogen bonds strengthening in the electronically excited state are confirmed because the calculated stretching vibrational modes of the hydrogen bonding C=O, amino N-H, and H-O groups are markedly red-shifted upon photoexcitation The calculated results are consistent with the mechanism of the hydrogen bond strengthening in the electronically excited state, while contrast with mechanism of hydrogen bond cleavage Furthermore, we believe that the transient hydrogen bond strengthening behavior in electroniclly excited state of chromophores in hydrogen-donating solvents exists in many other systems in solution (C) 2010 Wiley Periodicals. Inc. J Comput Chem 31 2157-2163. 2010
关键词[WOS]: INTRAMOLECULAR CHARGE-TRANSFER ;  ULTRAFAST VIBRATIONAL DYNAMICS ;  HEPTAMETHINE CYANINE DYE ;  DONOR-ACCEPTOR MOLECULES ;  EMISSION-SPECTRA TRES ;  SOLVATION DYNAMICS ;  IDENTITY APPROXIMATION ;  INFRARED-SPECTROSCOPY ;  APROTIC-SOLVENTS ;  CONDENSED-PHASE
语种: 英语
WOS记录号: WOS:000279511200007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141756
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, Dalian 116023, Peoples R China
2.Dalian Univ Technol, State Key Lab Fine Chem, Sch Environm & Biol Sci & Technol, Dalian 116024, Peoples R China

Recommended Citation:
Wang, Rui,Hao, Ce,Li, Peng,et al. Time-Dependent Density Functional Theory Study on the Electronic Excited-State Hydrogen-Bonding Dynamics of 4-Aminophthalimide (4AP) in Aqueous Solution: 4AP and 4AP-(H2O)(1,2) Clusters[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2010,31(11):2157-2163.
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