Structural Chemistry

, Volume 21, Issue 4, pp 755–759 | Cite as

Influence of the basis set on the calculation of the absolute 13C shieldings of methyl derivatives (CH3X with X = CH3, CN, NH2, NO2, OH, F) with special emphasis in the cases of X = Cl, Br, SH, SeH, and PH2

Original Research

Abstract

Within the set of 13 methane derivatives, the best results concerning 13C absolute shieldings were obtained using the GIAO/MP2/6-311++G(d,p) or the GIAO/MP2/aug-cc-pVTZ approximations. An important finding is that the deviations found with the GIAO/B3LYP/6-311++G(d,p) approach appears to be related to the atomic weight of the X atom in CH3X: the higher the atomic weight the larger the deviation.

Keywords

13C NMR Methane Methyl derivatives GIAO B3LYP MP2 

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Copyright information

© Springer Science+Business Media, LLC 2010

Authors and Affiliations

  1. 1.Instituto de Química MédicaCSICMadridSpain

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