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Structure effects on reactivity of coordinated NO
Authors:O. F. Sychev  V. L. Ivasenko
Affiliation:(1) Tomsk Polytechnical Institute, USSR
Abstract:
Quantum-chemical calculations have been made on the atomic charges in 3d-metal pentacyanonitrosyl complexes, as well as in porphine and tetraazoporphine nitroso complexes, which represent simplified structural analogs for porphyrins and phthalocyanines. The charge qN on the nitrogen atom in the coordinated NO is an indicator in reactions with rigid nucleophilic reagents. In the reduction of nitric oxide by ammonia, one finds high electrophilic reactivity for the complexes formed by Mn, Fe, Co, Ni, and Cu with porphyrins and phthalocyanins, which is due to the large pgr-electron systems in the equatorial ligands.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 25, No. 5, pp. 586–590, September–October, 1989.
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