Applications and evaluation of IGAIM 13C and 1H chemical shift calculations for unsaturated hydrocarbons and organolithium compounds

Wave functions obtained at the RHF/6-31+G(d) level of theory were used with the new method IGAIM (individual gauges for atoms in molecules) developed by Keith and Bader to calculate the isotropic 13 C and 1 H NMR chemical shifts of a group of neutral molecules (bicyclo[3.2.1]octa-2,6-diene (1), bicyclo[3.2.1]oct-6-ene (2), bicyclo[2.2.1]hepta-2,5-diene (3), benzene (4)), carbanions (prop-2-en-1-yl (allyl) (5), bicyclo[3.2.1]octa-3,6-dien-2-yl …