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Performance of the semiempirical PM3 (tm) method in the geometry optimization of transition metal complexes
Author(s) -
Bosque Ramón,
Maseras Feliu
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(200005)21:7<562::aid-jcc5>3.0.co;2-0
Subject(s) - transition metal , density functional theory , chemistry , molecular orbital , ab initio , neutron diffraction , computational chemistry , metal , crystallography , energy minimization , dihydrogen complex , molecule , titanium , ab initio quantum chemistry methods , hydride , crystal structure , catalysis , organic chemistry
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{C 6 H 4 [CH(Me)NH 2 ]}Br(PPh 3 )], (ii) molecular dihydrogen complexes, like [W(CO) 3 (H 2 )(PR 3 ) 2 ], and (iii) H‐BR 2 σ complexes of titanium, like TiCp 2 (HBcat) 2 (cat = O 2 C 6 H 4 ). 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‐BR 2 complexes. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 562–571, 2000