hide
Free keywords:
MNDO-GIAO, NICS, Semiempirical, Large molecules
Abstract:
A recently developed special MNDO parameterization for NMR chemical shifts is used to compute the nucleus-independent chemical shifts (NICS) for a wide range of organic molecules, including [n]annulenes, polycyclic hydrocarbons, heterocycles, cage molecules, fullerenes, and pericyclic transition states. The results are compared with published NICS data from ab initio and density functional calculations. In general, there is reasonable agreement. The semiempirical NICS values tend to be smaller in absolute value than their ab initio counterparts, but they often show similar trends. The aromatic or antiaromatic character of a given system can normally be assigned correctly on the basis of the MNDO NICS values.
