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Article: Resonance raman spectroscopic and theoretical investigation of the excited state proton transfer reaction dynamics of 2-thiopyridone

TitleResonance raman spectroscopic and theoretical investigation of the excited state proton transfer reaction dynamics of 2-thiopyridone
Authors
Issue Date2011
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfk
Citation
Journal Of Physical Chemistry B, 2011, v. 115 n. 25, p. 8266-8277 How to Cite?
AbstractThe resonance Raman spectra were obtained for both 2-thiopyridone (2TP) and its proton-transfer tautomer 2-mercaptopyridine (2MP) in water solution. Density functional theory (DFT) calculations were carried out to help elucidate their ultraviolet electronic transitions and vibrational assignments of the resonance Raman spectra associated with their B-band absorptions. The nanosecond time-resolved resonance Raman spectroscopic experiment was carried out to further confirm the assignment that the transient species was the ground state 2MP. The different short-time structural dynamics were examined for both 2TP and 2MP in terms of their resonance Raman intensity patterns. The transition barriers between 2TP and 2MP for S 0, T 1, and S 1 states are determined by using (U)B3LYP-TD and CASSCF level of theory computations, respectively. The excited state proton transfer (ESPT) reaction mechanism is proposed and briefly discussed. © 2011 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/138984
ISSN
2015 Impact Factor: 3.187
2015 SCImago Journal Rankings: 1.414
ISI Accession Number ID
Funding AgencyGrant Number
National Natural Science Foundation of China (NSFC)21033002
20573097
National Basic Research Program of China2007CB815203
Funding Information:

This work was supported by grants from the National Natural Science Foundation of China (NSFC, Nos, 21033002 and 20573097) and the National Basic Research Program of China (2007CB815203).

References

 

DC FieldValueLanguage
dc.contributor.authorDu, Ren_HK
dc.contributor.authorLiu, Cen_HK
dc.contributor.authorZhao, Yen_HK
dc.contributor.authorPei, KMen_HK
dc.contributor.authorWang, HGen_HK
dc.contributor.authorZheng, Xen_HK
dc.contributor.authorLi, Men_HK
dc.contributor.authorXue, JDen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2011-09-23T05:43:39Z-
dc.date.available2011-09-23T05:43:39Z-
dc.date.issued2011en_HK
dc.identifier.citationJournal Of Physical Chemistry B, 2011, v. 115 n. 25, p. 8266-8277en_HK
dc.identifier.issn1520-6106en_HK
dc.identifier.urihttp://hdl.handle.net/10722/138984-
dc.description.abstractThe resonance Raman spectra were obtained for both 2-thiopyridone (2TP) and its proton-transfer tautomer 2-mercaptopyridine (2MP) in water solution. Density functional theory (DFT) calculations were carried out to help elucidate their ultraviolet electronic transitions and vibrational assignments of the resonance Raman spectra associated with their B-band absorptions. The nanosecond time-resolved resonance Raman spectroscopic experiment was carried out to further confirm the assignment that the transient species was the ground state 2MP. The different short-time structural dynamics were examined for both 2TP and 2MP in terms of their resonance Raman intensity patterns. The transition barriers between 2TP and 2MP for S 0, T 1, and S 1 states are determined by using (U)B3LYP-TD and CASSCF level of theory computations, respectively. The excited state proton transfer (ESPT) reaction mechanism is proposed and briefly discussed. © 2011 American Chemical Society.en_HK
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfken_HK
dc.relation.ispartofJournal of Physical Chemistry Ben_HK
dc.titleResonance raman spectroscopic and theoretical investigation of the excited state proton transfer reaction dynamics of 2-thiopyridoneen_HK
dc.typeArticleen_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp203185aen_HK
dc.identifier.pmid21615104-
dc.identifier.scopuseid_2-s2.0-79959561050en_HK
dc.identifier.hkuros194507en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-79959561050&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume115en_HK
dc.identifier.issue25en_HK
dc.identifier.spage8266en_HK
dc.identifier.epage8277en_HK
dc.identifier.isiWOS:000291896200024-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridDu, R=36809655700en_HK
dc.identifier.scopusauthoridLiu, C=42661792400en_HK
dc.identifier.scopusauthoridZhao, Y=8630774300en_HK
dc.identifier.scopusauthoridPei, KM=7003717719en_HK
dc.identifier.scopusauthoridWang, HG=7501744689en_HK
dc.identifier.scopusauthoridZheng, X=7404090253en_HK
dc.identifier.scopusauthoridLi, M=28767799200en_HK
dc.identifier.scopusauthoridXue, JD=23007272500en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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