Linked Life Data

19799389

Source:http://linkedlifedata.com/resource/pubmed/id/19799389

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
44
pubmed:dateCreated
2009-10-29
pubmed:abstractText
The vibrational structure of the ionic ground state of different conformers of the biologically relevant molecule 2-phenylethanol has been investigated by combination of two-photon two-color mass-analyzed threshold ionization spectroscopy (MATI) and quantum chemical calculations at M05, MP2, and coupled cluster (CC) levels of theory with extended basis sets. MATI spectra recorded via gauche vibronic bands are with poor structure and increasing background, whereas the ones measured via vibronic bands of the anti conformers feature well-resolved vibronic structure in the cation. Ab initio computations predict three stable conformers for the 2-phenylethanol cation out of five initial neutral structures. None of the theoretical structures in the cation features a nonclassical OH...pi hydrogen bond in conjunction with the analysis of the MATI spectra. This provides clear evidence that the OH...pi hydrogen bond stabilizing the lowest-energy gauche conformer in the neutral breaks upon ionization.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Nov
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
5
pubmed:volume
113
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
12328-36
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Mass-analyzed threshold ionization spectroscopy of 2-phenylethanol: probing of conformational changes caused by ionization.
pubmed:affiliation
Physikalische und Theoretische Chemie, Technische Universität München, Lichtenbergstrasse 4, 85748 Garching, Germany.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't