Quantum-Chemical Study of Electroreduction Mechanism of Copper(I) Cyanide Complexes |
| |
Authors: | An. M. Kuznetsov A. N. Maslii M. S. Shapnik |
| |
Affiliation: | (1) Kazan State Technological University, ul. Karla Marksa 68, Kazan, 420015 Tatarstan, Russia |
| |
Abstract: | Mechanism of electroreduction of copper(I) cyanide complexes from aqueous electrolytic solutions is studied within a quantum-chemical method of a density functional and a quantum-mechanical theory of charge transfer in polar environment. The electrochemically active form directly participating in an elementary electroreduction act is shown to be the [Cu(CN)2]– complex. Modeling calculations of the activation energy for an elementary charge transfer act reveal for the first time that the transfer of heavy particles along an adiabatic potential energy curve is a more probable mechanism of electroreduction of copper(I) cyanocomplexes than an outer-sphere electron transfer. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |