Linked Life Data

17935317

Source:http://linkedlifedata.com/resource/pubmed/id/17935317

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
44
pubmed:dateCreated
2007-11-1
pubmed:abstractText
DFT calculations on the spin-crossover complex Fe(salen)(NO) provide a striking illustration of the comparative performance of different exchange-correlation functionals vis-à-vis the issue of transition metal spin state energetics. Thus, although the "classic" pure functionals PW91 and BLYP favor the S = 1/2 state by about 10 kcal/mol, relative to the S = 3/2 state, the hybrid functional B3LYP favors the latter state by nearly the same margin. In contrast, the newer pure functionals OLYP and OPBE, based on the OPTX exchange functional, as well as the B3LYP* hybrid functional (which has 15% Hartree-Fock exchange, compared with 20% for B3LYP) predict nearly isoenergetic S = 1/2 and 3/2 states, as required for a spin-crossover complex. Intriguingly, the OLYP and B3LYP* spin density profiles for the S = 1/2 state of Fe(salen)(NO) are substantially dissimilar.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Nov
pubmed:issn
1520-6106
pubmed:author
pubmed:issnType
Print
pubmed:day
8
pubmed:volume
111
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
12621-4
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional.
pubmed:publicationType
Letter, Research Support, Non-U.S. Gov't