Performance of the Semiempirical PM3 (tm) Method in the Geometry Optimization of Transition Metal Complexes

Ramón Bosque, Feliu Maseras

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22 Citations (Scopus)

Abstract

The geometries of three different sets of transition metal compounds are optimized with the semiempirical PM3 (tm) method. The systems under test are: (i) products of cyclometallation, like [Pd{C6H4[CH(Me)NH2]}Br(PPh3)], (ii) molecular dihydrogen complexes, like [W(CO)3(H2)(PR3)2], and (iii) H-BR2 σ complexes of titanium, like TiCp2(HBcat)2 (cat = O2C6H4). The results are compared with available X-ray and neutron diffraction data, as well as with ab initio molecular orbital and density functional theory results published in the literature. The performance of the PM3 (tm) method ranges from excellent in the case of dihydrogen complexes to very poor in the case of H-BR2 complexes. © 2000 John Wiley & Sons, Inc.
Original languageEnglish
Pages (from-to)562-571
JournalJournal of Computational Chemistry
Volume21
Issue number7
DOIs
Publication statusPublished - 1 Jan 2000

Keywords

  • Coordination complexes
  • Geometry optimization
  • Organometallic compounds
  • PM3 (tm)
  • Semiempirical methods

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