Author:
Gorinchoy N. N.,Dobrova B.,Gorbachev M. Yu.,Munteanu G.,Ogurtsov I. Ya.
Abstract
The present work is devoted to the theoretical study of the activation of the acetylene molecule coordinated in the [Pt(PPh3)2C2H2] complex. By means of DFT calculations it is shown that the geometrical and electronic characteristics of the C2H2 are essentially changed due to its coordination. The subsequent detailed analysis of the molecular orbitals (MO) of the active valence zone of this complex allows one to make important conclusion that this activation is being realized mainly due to the orbital back donation of 5d-electronic density from one of the occupied MOs of the complex [Pt(PPh3)2] to the unoccupied antibonding π*-MO of C2H2.
Publisher
Institute of Chemistry of Academy of Science of Moldova
Subject
Process Chemistry and Technology,Environmental Chemistry,General Chemistry
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