Linked Life Data

19281207

Source:http://linkedlifedata.com/resource/pubmed/id/19281207

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
14
pubmed:dateCreated
2009-4-2
pubmed:abstractText
The electron density distributions of two halogen-bonded complexes, that is, (E)-1,2-bis(4-pyridyl)ethylene (bpe) or 4,4'-dipyridyl (dp) with 1,4-dibromotetrafluorobenzene (C(6)F(4)Br(2)), have been obtained from accurate single-crystal X-ray diffracted intensities collected at 90 K and analyzed through the Bader's quantum theory of atoms in molecules. The experimental results have been compared with theoretical densities resulting from DFT calculations on both gas-phase isolated complexes and periodic crystal structures. The topological features and the energetics of the underlying Br...N intermolecular halogen bonding connecting bpe and dp with C(6)F(4)Br(2) molecules into 1D infinite chains have been investigated and compared with the previously analyzed I...N halogen bond. The analysis provides a quantitative evaluation of the differences observed between the involved halogen species, in addition to pointing out the basic features shared by the investigated halogen bond interactions.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Apr
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
9
pubmed:volume
113
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
3403-12
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Experimental and theoretical study of the Br...N halogen bond in complexes of 1,4-dibromotetrafluorobenzene with dipyridyl derivatives.
pubmed:affiliation
CNR-ISTM, Institute of Molecular Sciences and Technologies, via Golgi 19, 20133 Milano, Italy. a.forni@istm.cnr.it
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't