Transition metal polyhydrides: from qualitative ideas to reliable computational studies.

Hydride is the ligand with the smallest number of valence electrons and thus an ideal choice for a precise calculation. An H-containing transition metal system (MnH) was among the first species for testing the performance of ab initio computational methods on transition metal systems.1 Since hydride can only make a single bond to a transition metal center and has minimal steric influence, it is also the ideal ligand for establishing a basic bonding pattern associated with a given metal and coordination sphere. It has thus been a ligand of choice for EHT molecular orbital analysis. It is also an ideal ligand for establishing symmetry arguments and valence bond analysis. Hydride is the least computationally costly model for any σ donor group and has been used in ab initio calculations in particular to represent alkyl groups. Finally, it is a crucial computational benchmark † This work is dedicated to the memory of Jeremy K. Burdett (1947-1997), a great colleague and a dear friend, who actively participated in the early stages of this venture by establishing some of the basic rules for analyzing the structure and bonding in polyhydrides. * To whom correspondence should be addressed. E-mail: agusti@ klingon.uab.es (A.L.), odile.eisenstein@lsd.univ-montp2.fr. 601 Chem. Rev. 2000, 100, 601−636

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