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The platinum-ethylene binding energy in Pt(PL3)2(C2H4)·
The platinum-ethylene binding energy in Pt(PH3)2(C2H4) has been calculated with a series of basis sets of increasing size in order to try and resolve a discrepancy with experiment. The Hay and Wadt valence basis set for platinum was systematically expanded through a triple-ζ extension and the addition of diffuse (s, p and d) and polarisation (f and g) functions. Energies were calculated at B3LYP, MP2 and CCSD(T) levels of theory, and in a G2(MP2)-like manner. The final platinum basis set, 'LANL2TZ + (3f2g)', was combined with the G3MP2 large basis set on the ligands to yield a final G3(MP2)//B3LYP-like energy. These basis-set enhancements provided little change in the theoretical binding energy. It was found that the structure of the phosphine ligand had a significant effect on the calculated binding energy and a proper treatment of the full Pt(PPh3)2(C2H4) structure resulted in an even greater discrepancy with experiment. (C) 2000 Elsevier Science B.V.
History
Publication title
Journal of Molecular Structure (Theochem)Volume
506Pagination
223-232ISSN
0166-1280Department/School
School of Natural SciencesPublisher
ElsevierPlace of publication
AmsterdamRepository Status
- Restricted