Linked Life Data

17286401

Source:http://linkedlifedata.com/resource/pubmed/id/17286401

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
5
pubmed:dateCreated
2007-2-26
pubmed:abstractText
The effect of trans thiolate ligation on the coordinated nitric oxide in ferric heme nitrosyl complexes as a function of the thiolate donor strength, induced by variation of NH-S(thiolate) hydrogen bonds, is explored. Density functional theory (DFT) calculations (BP86/TZVP) are used to define the electronic structures of corresponding six-coordinate ferric [Fe(P)(SR)(NO)] complexes. In contrast to N-donor-coordinated ferric heme nitrosyls, an additional Fe-N(O) sigma interaction that is mediated by the dz2/dxz orbital of Fe and a sigma*-type orbital of NO is observed in the corresponding complexes with S-donor ligands. Experimentally, this is reflected by lower nu(N-O) and nu(Fe-N) stretching frequencies and a bent Fe-N-O moiety in the thiolate-bound case.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Mar
pubmed:issn
0020-1669
pubmed:author
pubmed:issnType
Print
pubmed:day
5
pubmed:volume
46
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1547-9
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Electronic structure of ferric heme nitrosyl complexes with thiolate coordination.
pubmed:affiliation
Department of Chemistry, The University of Michigan, 930 N. University, Ann Arbor, Michigan 48109-1055, USA.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't