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Title: Electric field gradients of transition metal complexes from density functional theory : assessment of functionals, geometries and basis sets
Authors: Bjornsson, Ragnar
Buehl, Michael
Keywords: NMR chemical-shifts
Cyclopentadienyl manganese tricarbonyl
Gaussian-basis sets
Molecular-structure
Microwave measurements
Vanadium chloroperoxidase
Correlation-energy
QM/MM models
Gas
Accuracy
QD Chemistry
Issue Date: Jun-2010
Citation: Bjornsson , R & Buehl , M 2010 , ' Electric field gradients of transition metal complexes from density functional theory : assessment of functionals, geometries and basis sets ' Dalton Transactions , vol 39 , no. 22 , pp. 5319-5324 .
Abstract: Electric field gradients (EFGs) were computed for the first-row transition metal nuclei in Cr(C6H6)(CO)(3), MnO3F, Mn(CO)(5)H, MnCp(CO)(3), Co(CO)(4)H, Co(CO)(3)(NO) and VCp(CO)(4), for which experimental gas-phase data (in form of nuclear quadrupole coupling constants) are available from microwave spectroscopy. A variety of exchange-correlation functionals were assessed, among which range-separated hybrids (such as CAM-B3LYP or LC-omega PBE) perform best, followed by global hybrids (such as B3LYP and PBE0) and gradient-corrected functionals (such as BP86). While large basis sets are required on the metal atom for converged EFGs, smaller basis sets can be employed on the ligands. In most cases, EFGs show little sensitivity toward the geometrical parameters.
Version: Postprint
Status: Peer reviewed
URI: http://hdl.handle.net/10023/1816
DOI: http://dx.doi.org/10.1039/c001017k
ISSN: 1477-9226
Type: Journal article
Rights: This is the author's revised version after peer review, embargoed for 12 months from date of acceptance. Published version (c)2010 The Royal Society of Chemistry is available from www.rsc.org/dalton
Appears in Collections:University of St Andrews Research
Chemistry Research



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