| Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP-(H(2)O)(1,2) clusters. | |
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MedLine Citation:
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PMID: 20222054 Owner: NLM Status: In-Process |
Abstract/OtherAbstract:
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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-(H(2)O)(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. |
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Authors:
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Rui Wang; Ce Hao; Peng Li; Ning-Ning Wei; Jingwen Chen; Jieshan Qiu |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Journal of computational chemistry Volume: 31 ISSN: 1096-987X ISO Abbreviation: J Comput Chem Publication Date: 2010 Aug |
Date Detail:
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Created Date: 2010-06-14 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9878362 Medline TA: J Comput Chem Country: United States |
Other Details:
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Languages: eng Pagination: 2157-63 Citation Subset: - |
Copyright Information:
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(c) 2010 Wiley Periodicals, Inc. |
Affiliation:
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State Key Laboratory of Fine Chemicals, School of Environmental and Biological Science and Technology, Dalian University of Technology, Dalian 116024, China. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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