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Quantum chemical study of the effect of complexation on the acetonitrile→amindine transformation

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Abstract

The electronic structures of acetonitrile CH3CN and amidine CH3C(NH)NH2 in the free states and in the coordinated states in the Pt(II) and Pt(IV) complexes are studied by the semiempirical CNDO method and by the ab initio Hartree-Fock-Roothaan method with the effective core potential for the Pt atom using the GAUSSLAN-92 software. It is shown that the complexation of acetonitrile with platinum(II) and particularly with platinum(IV) increases the positive charge on the acetonitrile carbon atom, making it more accessible to the nucleophilic attack. In these complexes, a decrease in the energies of the unoccupied MOs of acetonitrile also favors the nucleophilic attack.

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Authors
  1. N. S. Panina
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  2. Yu. N. Kukushkin
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Additional information

St. Petersburg State Technological Institute (Technical University). Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 2, pp. 225–230, March–April, 1996.

Translated by I. Izvekova

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Panina, N.S., Kukushkin, Y.N. Quantum chemical study of the effect of complexation on the acetonitrile→amindine transformation. J Struct Chem 37, 196–200 (1996). https://doi.org/10.1007/BF02591046

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  • DOI: https://doi.org/10.1007/BF02591046

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