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The platinum-ethylene binding energy in Pt(PL3)2(C2H4)·

journal contribution
posted on 2023-05-16, 12:20 authored by Brian YatesBrian Yates
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

506

Pagination

223-232

ISSN

0166-1280

Department/School

School of Natural Sciences

Publisher

Elsevier

Place of publication

Amsterdam

Repository Status

  • Restricted

Socio-economic Objectives

Expanding knowledge in the chemical sciences

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