THEORETICAL-STUDY OF THE PROTONATION OF SQUARE-PLANAR PALLADIUM(II) COMPLEXES - ASSESSMENT OF BASIS-SET AND CORRELATION-EFFECTS

Authors
MILET A DEDIEU A
Citation
A. Milet et A. Dedieu, THEORETICAL-STUDY OF THE PROTONATION OF SQUARE-PLANAR PALLADIUM(II) COMPLEXES - ASSESSMENT OF BASIS-SET AND CORRELATION-EFFECTS, Theoretica Chimica Acta, 92(6), 1995, pp. 361-367
Citations number
49
Categorie Soggetti
Chemistry Physical
Journal title
Theoretica Chimica Acta → ACNP
ISSN journal
00405744
Volume
92
Issue
6
Year of publication
1995
Pages
361 - 367
Database
ISI
SICI code
0040-5744(1995)92:6<361:TOTPOS>2.0.ZU;2-8
Abstract
The protonation of the [Pd(H)(2)(Cl)(NH3)](-) and [Pd(H)(2)(NH3)(2)] t aken as models of anionic and neutral square-planar d(8) palladium com plexes is investigated through SCF, MP2, MP4, CASSCF and CASPT2 calcul ations, using various basis sets on the metal and the ligands. It is s hown that correlation effects, mainly those associated with the covale nt character of the metal hydrogen and metal ligand bonds, are importa nt. The importance of diffuse functions on the ligands, especially for the anionic system, is stressed.