Investigation of the reaction of acetone and acetonitrile molecules with the surfaces of metallic catalysts by IR-spectroscopic and quantum chemical methods

IR-spectroscopic and quantum chemical methods have been used to establish that the preferred form of the bonds of acetone and acetonitrile with transition metals are by dative action, in which the d-electrons of the metal are localized on the antibonding ^*-orbitals of the functional groups of these molecules. During adsorption of (CH₃)₂CO it is also possible to form a donor-acceptor complex, when there is a transfer of -electrons from the ketone molecule to the free dorbital of the metal.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 24, No. 5, pp. 545–552, September–October, 1988.