Linked Life Data

17014176

Source:http://linkedlifedata.com/resource/pubmed/id/17014176

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
12
pubmed:dateCreated
2006-10-3
pubmed:abstractText
The lowest electronically excited singlet states of tryptamine and the tryptamine (H2O)1 cluster have been studied, using time dependent density functional theory for determination of the geometries and multireference configuration interaction for the vertical and adiabatic excitation energies, the permanent dipole moments, and the transition dipole moment orientations. All molecular properties of the seven experimentally observed conformers of tryptamine could be reproduced with high accuracy. A strong solvent reorientation has been found upon electronic excitation of the 1:1 water cluster of tryptamine to the L(a) and L(b) states. The adiabatically lowest excited singlet state in case of the tryptamine monomer is the L(b) state, while for the 1:1 water complex, the L(a) is calculated below the L(b) state.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
0021-9606
pubmed:author
pubmed:issnType
Print
pubmed:day
28
pubmed:volume
125
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
124309
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
Electronically excited states of tryptamine and its microhydrated complex.
pubmed:affiliation
Institut für Physikalische Chemie, Heinrich-Heine-Universität, D-40225 Düsseldorf, Germany. mchmitt@uni-duusseldorf.de
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't