The angular overlap model applied to the calculation of nuclear quadrupole interactions

• DOI: 10.1007/bf02394319
• Publication Date: 1988-07-01
• Authors: B. Schmidt-Nielsen; R. Bauer; S. J. Jensen; Rogert Bauer; Svend J. Knak Jensen
• Keywords: 0301 basic medicine; 03 medical and health sciences; Coordination geometry

By the application of the angular overlap model to the calculation of nuclear quadrupole interactions (NQI), it is shown that it is possible to predict the NQI for the 111Cd nucleus in a cadmium complex with known coordination geometry. This fact makes it relevant to apply such calculations to nuclear quadrupole interaction data for 111Cd substituted zinc enzymes. It is demonstrated that with an approximate knowledge about the geometry and type of protein ligands from X-ray diffractions, it is possible to extract knowledge about type and geometry of nonprotein ligands in zinc enzymes, such as coordination of water, anions, or substrate molecules.