Activation of acetylene by coordination to bis-triphenylphosphine complex of pt(0): dft study
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2016-11-02 11:32
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GORINCHOY, Natalia; DOBROV, Anatolie; GORBACHOV, Mikhail; MUNTEANU, G.; OGURTSOV, Ivan. Activation of acetylene by coordination to bis-triphenylphosphine complex of pt(0): dft study . In: Chemistry Journal of Moldova. 2009, nr. 1(4), pp. 123-128. ISSN 1857-1727.
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Chemistry Journal of Moldova
Numărul 1(4) / 2009 / ISSN 1857-1727 /ISSNe 2345-1688

Activation of acetylene by coordination to bis-triphenylphosphine complex of pt(0): dft study

Pag. 123-128

Gorinchoy Natalia1, Dobrov Anatolie1, Gorbachov Mikhail1, Munteanu G.2, Ogurtsov Ivan1
 
1 Institute of Chemistry of the Academy of Sciences of Moldova,
2 “Ilie Murgulescu” Institute of Physical Chemistry of the Romanian Academy
 
Disponibil în IBN: 14 decembrie 2013


Rezumat

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.

Cuvinte-cheie
chemical activation, quantum-chemical calculations, DFT method