Carbon-13 Chemical Shift Tensors in Pentaerythritol

摘要

The carbon-13 chemical shift tensors of pentaeryghritol (C(CH_2OH)_4, tetrakis(hydroxymethyl)methane) are measured with use of the two-dimensional chemical shift correlation technique. The results are interpreted with quantum-chemical ab initio gauge invariant atomic orbital computations of the nuclear shielding tensors based on X-ray and neutron diffraction structures, and on corresponding structures modified by optimizing the CH_2 proton Positions with the Gaussian 94 program.