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1 Polish Journal of Chemistry

1 2002

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Influence of Intermolecular Interactions on Nuclear Magnetic Shielding Constans of OCS

Jackowski K., Les A., Makulski W., Wozniak K.

Polish Journal of Chemistry

2002

Vol. 76 / nr 4

575-580

The gauge-included atomic orbital (GIAO) method has been applied within the coupled Hartree-Fock (CHF) approximation to compute 13C, 17Oand 33SNMRchemical shifts for solid OCS. Increasing clusters of OCS molecules taken out of crystal lattice have been used in an additive approximation to estimate the effect of intermolecular interactions on shielding of the carbon, oxygen and sulphur nuclei. There is a very good agreement achieved for NMR chemical shifts between the results of calculations and experimental measurements obtained for 13C and also some discrepancies for 17Oand 33S nuclei, probably due to deficiency of ab-initio calculations (lack of electron correlation). The results reveal that the 33S NMR signal of OCS is strongly dependent on intermolecular interactions.