Affiliation:
1. School of Chemistry, University of Glasgow, UK
Abstract
Density Functional Theory (DFT) calculations were employed to systematically study the accuracy of various exchange-correlation functionals in reproducing experimental 31P NMR chemical shifts, δExp(31P) for Keggin and corresponding lacunary clusters.
Funder
University of Glasgow
Engineering and Physical Sciences Research Council
Royal Society of Chemistry
Publisher
Royal Society of Chemistry (RSC)