Computational Studies of Chemical Shifts Using Density Functional Optimized Geometries. II. Isotropic sup1/supH and sup13/supC Chemical Shifts and Substitutent Effects on sup13/supC Shieldings in 2-Adamantanone

摘要

The 1 H and 13 C isotropic Chemical shifts and the substituent effects thereof (with respect to adamantane), computed at the HF, BLYP, B3LYP/6-3llG(d,p) as well as at MPW1PW91/6-3ll+G(2d,p) levels of theory with CSGT, GIAO and IGAIM...