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Article: Resonance raman intensity analysis of the excited-state proton-transfer dynamics of 2-hydroxybenzaldehyde in the charge-transfer/proton-transfer absorption band

TitleResonance raman intensity analysis of the excited-state proton-transfer dynamics of 2-hydroxybenzaldehyde in the charge-transfer/proton-transfer absorption band
Authors
Issue Date2007
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2007, v. 111 n. 50, p. 13182-13192 How to Cite?
AbstractResonance Raman spectra were obtained for 2-hydroxybenzaldehyde (OHBA) in cyclohexane solution with excitation wavelengths in resonance with the first charge-transfer/proton-transfer (CT/FT) band absorption. These spectra indicate that the Franck - Condon region photodissociation dynamics have multidimensional character with motion predominantly along the nominal C=CH in-plane bend + ring deformation modes (v9, v10, v14, v 16, v18, v19, v20, v26, v30, v31 and v35) accompanied by a smaller amount of motion along the nominal C=O stretch mode (v7), the nominal C=C - C(=O) in-plane bend modes (v33 and v37), and the nominal ring C - O - H in-plane bend modes (v9 and v14). A preliminary resonance Raman intensity analysis was done, and these results for the OHBA molecule were compared to results previously reported for the 2-hydroxyacetophenone (OHAP) molecule. Several proton-transfer tautomers in the ground and excited states were predicted from the results of B3LYP/cc-PVTZ, UB3LYP/cc-PVTZ, and CASSCF/cc-PVDZ level of theory computations. The differences and similarities between the CT/PT band resonance Raman spectra and the vibrational reorganizational energies for the OHBA molecule relative to those for the OHAP molecule are briefly discussed. © 2007 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/69169
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorJiang, XLen_HK
dc.contributor.authorPei, KMen_HK
dc.contributor.authorWang, HGen_HK
dc.contributor.authorZheng, Xen_HK
dc.contributor.authorFang, WHen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:11:12Z-
dc.date.available2010-09-06T06:11:12Z-
dc.date.issued2007en_HK
dc.identifier.citationJournal Of Physical Chemistry A, 2007, v. 111 n. 50, p. 13182-13192en_HK
dc.identifier.issn1089-5639en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69169-
dc.description.abstractResonance Raman spectra were obtained for 2-hydroxybenzaldehyde (OHBA) in cyclohexane solution with excitation wavelengths in resonance with the first charge-transfer/proton-transfer (CT/FT) band absorption. These spectra indicate that the Franck - Condon region photodissociation dynamics have multidimensional character with motion predominantly along the nominal C=CH in-plane bend + ring deformation modes (v9, v10, v14, v 16, v18, v19, v20, v26, v30, v31 and v35) accompanied by a smaller amount of motion along the nominal C=O stretch mode (v7), the nominal C=C - C(=O) in-plane bend modes (v33 and v37), and the nominal ring C - O - H in-plane bend modes (v9 and v14). A preliminary resonance Raman intensity analysis was done, and these results for the OHBA molecule were compared to results previously reported for the 2-hydroxyacetophenone (OHAP) molecule. Several proton-transfer tautomers in the ground and excited states were predicted from the results of B3LYP/cc-PVTZ, UB3LYP/cc-PVTZ, and CASSCF/cc-PVDZ level of theory computations. The differences and similarities between the CT/PT band resonance Raman spectra and the vibrational reorganizational energies for the OHBA molecule relative to those for the OHAP molecule are briefly discussed. © 2007 American Chemical Society.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_HK
dc.relation.ispartofJournal of Physical Chemistry Aen_HK
dc.titleResonance raman intensity analysis of the excited-state proton-transfer dynamics of 2-hydroxybenzaldehyde in the charge-transfer/proton-transfer absorption banden_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1089-5639&volume=111&spage=13182&epage=13192&date=2007&atitle=Resonance+Raman+Intensity+Analysis+of+the+Excited-State+Proton-Transfer+Dynamics+of+2-Hydroxybenzaldehyde+in+the+Charge-Transfer+/+Proton-Transfer+Absorption+Band+en_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/jp0750506en_HK
dc.identifier.pmid18031023-
dc.identifier.scopuseid_2-s2.0-38149116114en_HK
dc.identifier.hkuros151570en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-38149116114&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume111en_HK
dc.identifier.issue50en_HK
dc.identifier.spage13182en_HK
dc.identifier.epage13192en_HK
dc.identifier.isiWOS:000251615700039-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridJiang, XL=36928921900en_HK
dc.identifier.scopusauthoridPei, KM=7003717719en_HK
dc.identifier.scopusauthoridWang, HG=7501744689en_HK
dc.identifier.scopusauthoridZheng, X=7404090253en_HK
dc.identifier.scopusauthoridFang, WH=7202236871en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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