Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings
We present ab-initio calculations of secondary isotope effects on NMR chemical shieldings.The change of the NMR chemical shift of a certain nucleus that is observed if another nucleus is replaced by a different isotope Stool can be calculated by computing vibrational corrections on the NMR parameters using electronic structure methods.We demonstrat