Endor and triple resonance on covalent copper(II) complexes,comparison of experimental results with semi-empirical quantum-chemical calculations |
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| Authors: | J Stach R Kirmse C Nieke J Reinhold R Böttcher |
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| Institution: | Department of Chemistry, Karl-Marx-University, Liebigstrasse 18, DDR-7010 Leipzig, German Democratic Republic;Department of Physics, Karl-Marx University, Linnéstrasse 5, DDR-7010 Leipzig, German Democratic Republic |
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| Abstract: | Results of ENDOR and TRIPLE resonance investigations on covalent copper(II) complexes are interpreted by means of semi-empirical EHMO, INDO and NDDO calculations. The spin-unrestricted INDO and NDDO calculations show that spin polarization mainly determines the large ligand hyperfine coupling constants observed for the “next neighbours” in the chelate rings of the investigated compounds. |
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