| Molecular dynamics and density functional theory simulations of matrix deposition. II. Absolute site structure assignment for porphyrin in xenon. | |
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MedLine Citation:
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PMID: 15634165 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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Molecular dynamics calculations reveal that the main trapping site for porphyrin embedded in a xenon matrix corresponds to a hexagonal cavity formed after removal of seven host atoms. Tautomerization involving two inner hydrogen atoms leads to two trans forms that interact differently with the matrix cage. Therefore, both electronic and infrared spectra are split into doublets. Comparison of the experimentally observed splitting patterns with the results of density functional theory calculations that explicitly include the nearest xenon atoms allows assigning each spectral feature to one of two different configurations of the chromophore inside the xenon cavity. The main factor responsible for the splittings is a distortion of the molecular skeleton from a squarelike towards rectangular geometry. |
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Authors:
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Alexander Kyrychenko; Alexander Gorski; Jacek Waluk |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 121 ISSN: 0021-9606 ISO Abbreviation: J Chem Phys Publication Date: 2004 Dec |
Date Detail:
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Created Date: 2005-01-06 Completed Date: 2006-08-11 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 12017-25 Citation Subset: - |
Copyright Information:
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(c) 2004 American Institute of Physics |
Affiliation:
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Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01-224 Warsaw, Poland. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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