Document Detail

Interaction of phenol with xenon and nitrogen: Spectroscopic and computational characterization.
MedLine Citation:
PMID:  23039597     Owner:  NLM     Status:  Publisher    
Intermolecular complexes of phenol with xenon and nitrogen are studied by infrared absorption spectroscopy in a neon matrix and by quantum chemistry calculations. The π complex is theoretically the most stable 1:1 phenol⋅⋅⋅Xe structure, but it has no characteristic shifts in the calculated vibrational spectrum, which complicates its experimental characterization. However, the formation of the π complex finds indirect but significant support from the experimental results. The calculated spectrum of the less stable H-bonded complex shows a number of characteristic absorptions, but they are not observed in the experiment, indicating the lack of its formation. For the phenol⋅⋅⋅Xe(n) (n = 2-4) complexes, the calculations predict substantial changes in the vibrational spectra, and the corresponding bands are observed in the matrices with large concentrations of xenon. Our experiments show the high efficiency of the formation of large xenon clusters in a neon matrix that can accommodate a major part of phenol molecules. In contrast to the case of xenon, the H-bonded 1:1 phenol⋅⋅⋅N(2) complex is found in a neon matrix, and the formation of large N(2) clusters embedding phenol molecules is relatively inefficient.
Qian Cao; Natalya Andrijchenko; Anna-Elina Ahola; Alexandra Domanskaya; Markku Räsänen; Alexander Ermilov; Alexander Nemukhin; Leonid Khriachtchev
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Publication Detail:
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-8     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  134305     Citation Subset:  -    
Department of Chemistry, P.O. Box 55, University of Helsinki, Helsinki FI-00014, Finland.
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