Linked Life Data

20738110

Source:http://linkedlifedata.com/resource/pubmed/id/20738110

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
37
pubmed:dateCreated
2010-9-16
pubmed:abstractText
Ionization of equatorial and axial conformational isomers of the chair-bromocyclohexane is investigated with use of the vacuum ultraviolet mass-analyzed threshold ionization (MATI) spectroscopic technique. Two distinct ionization energies of 9.8308 ± 0.0025 and 9.8409 ± 0.0025 eV are determined for equatorial or axial conformers, respectively. From the conformer-selective vibrational analysis, it is found that the equatorial conformer undergoes a drastic structural change upon ionization especially along the C-Br distortion mode, whereas the axial conformer shows the modest change along the ring-puckering mode with ionization, corresponding to the reaction coordinate for the conformational interconversion. Density functional theory (DFT) calculations with and without considering the spin-orbit coupling provide the appropriate mode assignments for the vibrational bands active in the ionization spectra. Natural bond orbital (NBO) analysis is carried out to give insights into the contribution of the anomeric effect to the structure-energy relationship in each conformational isomer.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
23
pubmed:volume
114
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
10005-10
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Conformer-specific ionization spectroscopy of bromocyclohexane: equatorial versus axial conformers.
pubmed:affiliation
Department of Chemistry and KI for Nanocentury, KAIST, Daejeon 305-701, Korea.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't