Computational Studies of Chemical Shifts Using Density Functional Optimized Geometries. II. Isotropic ~H and ~13C Chemical Shifts and Substitutent Effects of ~13C Shieldings in 2-Adamantanone

摘要

The ~1H and ~13C isotropic chemical shifts and the substituent effects theorf(with respect to adamantane), computed at the HF, BLYP, B3LYP/6-311 G(d,p)as well as at MPW1PW91/6-311 + G(2d,p)levels Of theory with CSGT, GIAO and IGAIUM algorithms, for the BLYP/6- 31 G(d,p)and B3LYP/6-31G(d,p)optimized geometries of 2-damant- anone are reported and compared with the experimental data.