Journal of Physical Chemistry A, Vol.103, No.20, 4038-4042, 1999
Correlation of empirical delta(TMS) and absolute NMR chemical shifts predicted by ab initio computations
A set of reference linear correlations is presented to convert ab initio quantum mechanically computed absolute chemical shielding tensors into the more common empirical delta(TMS) values. Large deviations between computed and experimental values are discussed in regards to chemical dynamics.
Keywords:MOLECULAR-ORBITAL METHODS;C-13 SHIELDING TENSORS;GAUSSIAN-BASIS SETS;MAGNETIC-SUSCEPTIBILITIES;LOCALIZED QUANTITIES;CORRELATION-ENERGY;ORGANIC-MOLECULES;WAVE-FUNCTIONS;ATOMS;ELEMENTS