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Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants

✍ Scribed by Ying Zhang; Xin Xu; Yijing Yan

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
151 KB
Volume
29
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

We perform a systematic examination on the dependence of the calculated nuclear magnetic shielding constants on the chosen geometry for a selective set of density functional methods of B3LYP, PBE0, and OPBE. We find that the OPBE exchange‐correlation functional performs remarkably well when either the optimized geometries or the experimental geometries are used. The popular B3LYP and PBE0 functionals have a clear tendency of deshielding, giving shieldings that are usually too low and shifts that are usually too high, at the experimental geometries. Combined with the Hartree‐Fock geometries, however, much improved magnetic constants are obtained for B3LYP and PBE0, due to the compensation effect from the systematic underestimation of bond lengths by the Hartree‐Fock method. Β© 2008 Wiley Periodicals, Inc. J Comput Chem, 2008

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