Chemistry Journal of Moldova

ACTIVATION OF ACETYLENE BY COORDINATION TO BIS-TRIPHENYLPHOSPHINE COMPLEX OF Pt(0): DFT STUDY

Author(s):

N. N. Gorinchoy, B. Dobrova, M. Yu. Gorbachev, G. Munteanu, and I. Ya. Ogurtsov


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2009 Volume 4, no.1
Pages: 123-128
Keywords:

chemical activation, quantum-chemical calculations, DFT method.


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Abstract (JPEG)

DOI:
dx.doi.org/10.19261/cjm.2009.04(1).01

Graphical 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.

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