Method and basis set dependence of the NICS indexes of aromaticity for benzene.

Abstract

The role of theory level in prediction of benzene magnetic indexes of aromaticity is analysed and compared with calculated nuclear magnetic shieldings of 3 He used as NMR probe. Three closely related nucleus-independent chemical shift (NICS) based indexes were calculated for benzene at SCF-HF, MP2, and DFT levels of theory and the impact of basis set on… (More)
DOI: 10.1002/mrc.4690

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