Linked Life Data

16836451

Source:http://linkedlifedata.com/resource/pubmed/id/16836451

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
28
pubmed:dateCreated
2006-7-13
pubmed:abstractText
By calculating the electron affinity and ionization energy of different functional groups, CCSD electronegativity values are obtained, which implicitly account for the effect of the molecular environment. This latter is approximated using a chemically justified point charge model. On the basis of Sanderson's electronegativity equalization principle, this approach is shown to lead to reliable "group in molecule" electronegativities. Using a slight adjustment of the modeled environment and first-order principles, an electronegativity equalization scheme is obtained, which implicitly accounts for the major part of the external potential effect. This scheme can be applied in a predictive manner to estimate the charge transfer between two functional groups, without having to rely on cumbersome calibrations. A very satisfactory correlation is obtained between these charge transfers and those obtained from an ab initio calculation of the entire molecule.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jul
pubmed:issn
1089-5639
pubmed:author
pubmed:issnType
Print
pubmed:day
20
pubmed:volume
110
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
8872-9
pubmed:year
2006
pubmed:articleTitle
A group electronegativity equalization scheme including external potential effects.
pubmed:affiliation
Laboratoire de Chimie Quantique, Bâtiment Lavoisier, Université Catholique de Louvain (UCL), place Louis Pasteur 1, B-1348 Louvain-la-Neuve, Belgium. t.leyssens@chim.ucl.ac.be
pubmed:publicationType
Journal Article