St Andrews Research Repository

St Andrews University Home
View Item 
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  • Login
JavaScript is disabled for your browser. Some features of this site may not work without it.

Electric field gradients of transition metal complexes from density functional theory : assessment of functionals, geometries and basis sets

Thumbnail
View/Open
pubEFG_revised.pdf (202.0Kb)
Date
06/2010
Author
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
Metadata
Show full item record
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.
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 . https://doi.org/10.1039/c001017k
Publication
Dalton Transactions
Status
Peer reviewed
DOI
https://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
Collections
  • University of St Andrews Research
URI
http://hdl.handle.net/10023/1816

Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.

Advanced Search

Browse

All of RepositoryCommunities & CollectionsBy Issue DateNamesTitlesSubjectsClassificationTypeFunderThis CollectionBy Issue DateNamesTitlesSubjectsClassificationTypeFunder

My Account

Login

Open Access

To find out how you can benefit from open access to research, see our library web pages and Open Access blog. For open access help contact: openaccess@st-andrews.ac.uk.

Accessibility

Read our Accessibility statement.

How to submit research papers

The full text of research papers can be submitted to the repository via Pure, the University's research information system. For help see our guide: How to deposit in Pure.

Electronic thesis deposit

Help with deposit.

Repository help

For repository help contact: Digital-Repository@st-andrews.ac.uk.

Give Feedback

Cookie policy

This site may use cookies. Please see Terms and Conditions.

Usage statistics

COUNTER-compliant statistics on downloads from the repository are available from the IRUS-UK Service. Contact us for information.

© University of St Andrews Library

University of St Andrews is a charity registered in Scotland, No SC013532.

  • Facebook
  • Twitter