Linked Life Data

18031023

Source:http://linkedlifedata.com/resource/pubmed/id/18031023

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
50
pubmed:dateCreated
2007-12-13
pubmed:abstractText
Resonance Raman spectra were obtained for 2-hydroxybenzaldehyde (OHBA) in cyclohexane solution with excitation wavelengths in resonance with the first charge-transfer/proton-transfer (CT/PT) 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 (nu9, nu10, nu14, nu16, nu18, nu19, nu20, nu26, nu30, nu31, and nu35) accompanied by a smaller amount of motion along the nominal C=O stretch mode (nu7), the nominal C=C-C(=O) in-plane bend modes (nu33 and nu37), and the nominal ring C-O-H in-plane bend modes (nu9 and nu14). 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.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Dec
pubmed:issn
1089-5639
pubmed:author
pubmed:issnType
Print
pubmed:day
20
pubmed:volume
111
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
13182-92
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Resonance Raman intensity analysis of the excited-state proton-transfer dynamics of 2-hydroxybenzaldehyde in the charge-transfer/proton-transfer absorption band.
pubmed:affiliation
Department of Chemistry and State Key Laboratory of ATMMT(MOE), Zhejiang Sci-Tech University, Hangzhou 310018, People's Republic of China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't