Linked Life Data

11681889

Source:http://linkedlifedata.com/resource/pubmed/id/11681889

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
23
pubmed:dateCreated
2001-10-29
pubmed:abstractText
The calculated (DFT, B3PW91) A(1) nu(CO) frequency in LNi(CO)(3) defines an electronic parameter that reliably predicts the relative donor powers of a wide variety of cationic, neutral, and negatively charged ligands. These calculated parameters correlate very well with the available Tolman and Lever parameters, and also with Hammett's sigma(m), where available. The method avoids any experimental limitations and, in particular, can be used for proposed ligands not yet experimentally available.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Nov
pubmed:issn
0020-1669
pubmed:author
pubmed:issnType
Print
pubmed:day
5
pubmed:volume
40
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
5806-11
pubmed:dateRevised
2003-10-31
pubmed:year
2001
pubmed:articleTitle
Computed ligand electronic parameters from quantum chemistry and their relation to Tolman parameters, Lever parameters, and Hammett constants.
pubmed:affiliation
Laboratoire de Structure et Dynamique des Systèmes Moléculaires et Solides, UMR 5636 (CNRS), Université de Montpellier 2, 34095 Montpellier Cedex 5, France.
pubmed:publicationType
Journal Article