Open AccessActivation of Acetylene by Coordination to Bis-Triphenylphosphine Complex of Pt(0): DFT Study
Author(s) -
Natalia Gorinchoy,
Bella N Dobrova,
M. Yu. Gorbachev,
G. Munteanu,
and I. Ya. Ogurtsov
Publication year - 2009
Publication title -
chemistry journal of moldova
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.275
H-Index - 5
eISSN - 2345-1688
pISSN - 1857-1727
DOI - 10.19261/cjm.2009.04(1).01
Subject(s) - antibonding molecular orbital , chemistry , acetylene , atomic orbital , molecular orbital , valence (chemistry) , density functional theory , computational chemistry , triphenylphosphine , electronic structure , molecule , crystallography , catalysis , electron , physics , organic chemistry , quantum mechanics
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.