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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
Wang, Rui2; Hao, Ce2; Li, Peng1; Wei, Ning-Ning2; Chen, Jingwen2; Qiu, Jieshan2
KeywordExcited State Hydiogen-bonding Dynamics Tddft Electronic Spectra Infrarcd Spectra
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
2010-08-01
DOI10.1002/jcc.21504
Volume31Issue:11Pages:2157-2163
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordINTRAMOLECULAR CHARGE-TRANSFER ; ULTRAFAST VIBRATIONAL DYNAMICS ; HEPTAMETHINE CYANINE DYE ; DONOR-ACCEPTOR MOLECULES ; EMISSION-SPECTRA TRES ; SOLVATION DYNAMICS ; IDENTITY APPROXIMATION ; INFRARED-SPECTROSCOPY ; APROTIC-SOLVENTS ; CONDENSED-PHASE
AbstractThe 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
Language英语
WOS IDWOS:000279511200007
Citation statistics
Cited Times:29[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141756
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Wang, Rui,Hao, Ce,Li, Peng,Wei, Ning-Ning,Chen, Jingwen,&Qiu, Jieshan.(2010).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.JOURNAL OF COMPUTATIONAL CHEMISTRY,31(11),2157-2163.
MLA Wang, Rui,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".JOURNAL OF COMPUTATIONAL CHEMISTRY 31.11(2010):2157-2163.
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