Ab initio calculations of NMR chemical shifts.
The nuclear magnetic resonance chemical shift is one of the most powerful properties available for structure determination at the molecular level. A review of advances made in the ab initio calculation of chemical shielding during the past five years is presented. Specifically, progress in the areas including the effects of an unpaired electron, electron correlation, and relativistic effects into ab initio chemical shielding calculations, the tensor nature of the chemical shift, and intramolecular and intermolecular effects on the chemical shift will be covered.
Casabianca
Leah B
LB
Department of Chemistry, Georgetown University, 37th and O Sts NW, Washington, DC 20057, USA.
de Dios
Angel C
AC