Linked Life Data

18936847

Source:http://linkedlifedata.com/resource/pubmed/id/18936847

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
41
pubmed:dateCreated
2008-10-21
pubmed:abstractText
The structure of dibenzo-18-crown-6-ether (DB18C6) and its hydrated clusters has been investigated in a supersonic jet. Two conformers of bare DB18C6 and six hydrated clusters (DB18C6-(H(2)O)(n)) were identified by laser-induced fluorescence, fluorescence-detected UV-UV hole-burning and IR-UV double-resonance spectroscopy. The IR-UV double resonance spectra were compared with the IR spectra obtained by quantum chemical calculations at the B3LYP/6-31+G* level. The two conformers of bare DB18C6 are assigned to "boat" and "chair I" forms, respectively, among which the boat form is dominant. All the six DB18C6-(H(2)O)(n) clusters with n = 1-4 have a boat conformation in the DB18C6 part. The water molecules form a variety of hydration networks in the boat-DB18C6 cavity. In DB18C6-(H(2)O)(1), a water molecule forms the bidentate hydrogen bond with the O atoms adjacent to the benzene rings. In this cluster, the water molecule is preferentially hydrogen bonded from the bottom of boat-DB18C6. In the larger clusters, the hydration networks are developed on the basis of the DB18C6-(H(2)O)(1) cluster.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Nov
pubmed:issn
1463-9076
pubmed:author
pubmed:issnType
Print
pubmed:day
7
pubmed:volume
10
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
6238-44
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
Structure of hydrated clusters of dibenzo-18-crown-6-ether in a supersonic jet--encapsulation of water molecules in the crown cavity.
pubmed:affiliation
Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, Japan.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't