Experimental and theoretical studies of the d8-d10 interaction between Pd(II) and Au(I): bis(chloro[(phenylthiomethyl)diphenylphosphine]gold(I))- dichloropalladium(II) and related systems

O Crespo; A Laguna; E J Fernández; J M López-de-Luzuriaga; P G Jones; M Teichert; M Monge; P Pyykkö; N Runeberg; M Schütz; H J Werner

doi:10.1021/ic000420p

Experimental and theoretical studies of the d8-d10 interaction between Pd(II) and Au(I): bis(chloro[(phenylthiomethyl)diphenylphosphine]gold(I))- dichloropalladium(II) and related systems

Inorg Chem. 2000 Oct 16;39(21):4786-92. doi: 10.1021/ic000420p.

Authors

O Crespo¹, A Laguna, E J Fernández, J M López-de-Luzuriaga, P G Jones, M Teichert, M Monge, P Pyykkö, N Runeberg, M Schütz, H J Werner

Affiliation

¹ Departamento de Química Inorgánica, Instituto de Ciencia de Materiales de Aragón, Universidad de Zaragoza-CSIC, E-50009 Zaragoza, Spain.

PMID: 11196955
DOI: 10.1021/ic000420p

Abstract

The reaction between thioether phosphine gold(I) precursors such as [AuCl(Ph2PCH2SPh)], 1, or [Au(Ph2PCH2SPh)2]CF3SO3 and PdCl2(NCPh)2 affords the new compounds [(AuCl(Ph2PCH2SPh)2PdCl2], 2, and [AuPdCl2(Ph2PCH2SPh)2]CF3SO3, 3. The crystal structure of complex 2 has the sterically unhindered Pd(II) and Au(I) at a distance of 314 pm. Quasirelativistic pseudopotential calculations on [AuPdCl3(PH2CH2SH)(SH2)] models give short Au-Pd distances at the second-order Møller-Plesset (MP2) level and long Au-Pd distances at Hartree-Fock (HF) level. A detailed analysis of the Au-Pd interaction shows dominant dispersion, some ionic contributions, and no net charge transfer between the metals.