A Multi-standard Approach for GIAO C-13 NMR Calculations

作者：Sarotti Ariel M^*; Pellegrinet Silvina C

来源：Journal of Organic Chemistry, 2009, 74(19): 7254-7260.

DOI：10.1021/jo901234h

The influence of the reference standard employed in the calculation of C-13 NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistry methods and basis sets. After detailed analysis of the collected data, we found that methanol and benzene are excellent reference standards For computing NMR shirts of sp(3)- and sp-sp(2)-hybridized carbon atoms, respectively. This multi-standard approach (MSTD) performs better than TMS in terms of accuracy and precision and also displays much lower dependence oil the level of theory employed. The use of mPW1PW91/6-31G(d)//mPW1PW91/6-31G(d) level is recommended for accurate C-13 NMR chemical shift prediction at low computational cost.

• 出版日期2009-10-2