Document Detail

A Computational Study on a HS¯ Sensing Reaction Utilizing a Pyrylium Derivative.
MedLine Citation:
PMID:  22582945     Owner:  NLM     Status:  Publisher    
In this paper we presented a comprehensive computational study on the hydrogen sulfide sensing mechanism in aqueous solution using a pyrylium derivative. The possible sensing mechanisms were investigated under the neutral condition and acidic condition in the gas phase and in aqueous solution. The pyrylium-thiopyrylium transformation under the neutral condition is thermodynamically unfavorable, while it is greatly facilitated in the acidic condition catalyzed by hydronium cation. In addition the UV-Vis absorption maxima of pyryliums and thiopyryliums were investigated at the TDDFT/B3LYP/6-31G+(d,p) level. The redshift of absorption maximum from unsubstituted pyrylium and thiopyrylium to dimethylamino-subisituted pyrylium and thiopyrylium, as well as the redshift seen in the pyrylium-thiopyrylium transformation are interpreted in terms of the molecular orbital theory.
Yinghong Sheng; Yi Ren
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-5-14
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  -     Publication Date:  2012 May 
Date Detail:
Created Date:  2012-5-15     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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