Kupka, Teobald4; Stachów, Michal4; Kaminsky, Jakub3; Sauer, Stephan P. A.5
1 Administration, Department of Chemistry, Faculty of Science, Københavns Universitet2 University of Opole3 Institute of Organic Chemistry and Biochemistry4 University of Opole5 Administration, Department of Chemistry, Faculty of Science, Københavns Universitet
A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T) ), with affordable pcS-2 basis set and corresponding complete basis set results, estimated from calculations with the family of polarizationconsistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and obtained with significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)/CBS and MP2/CBS levels from affordable CCSD(T)/pcS-2, MP2/pcS-2 and DFT/CBS calculations with pcS-n basis sets. The proposed method leads to a fairly accurate estimation of nuclear magnetic shieldings and considerable saving of computational efforts.
Magnetic Resonance in Chemistry, 2013, Vol 51, Issue 8, p. 482-489
The Faculty of Science; NMR Spectroscopy; NMR; chemical shift; ab initio HF and DFT computations; Computational Chemistry; Quantum Chemistry