LINEAR ASSOCIATION OF ACETONITRILE MOLECULES STUDIED BY GIAO-CHF CALCULATIONS

Ab initio calculations of shielding constants have been performed for the linear head-to-tail dimer and trimer of acetonitrile. It has been shown that the association NMR shifts calculated at the SCF approximat ion level are similar for the linear and antiparallel structures. The calculated C-13 and N-14 association shifts for the cyano group and th e appropriate shielding anisotropies are consistent with the experimen tal results.