ISSN:
0009-2940
Keywords:
Transition metal
;
Complexes of the iron triad
;
Density functional calculations
;
Relativistic effects
;
Hydrido complexes
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The structures and relative energies of various isomers of [FeH3(PMe3)4)+ (1), [RuH3(PMe3)4]. (2) and [OsH3(PMe3)4]. (3) have been studies by density functional theory. The stereoisomers considered are derived from a tetrahedral (T), square planar (P), and C2v-butterfly (C) arrangement of the phosphane ligands. For the latter two, classical trihydride (I) and nonclassical hydride/dihydrogen (II) geometries have been considered 1 and 2 prefer coordination mode II, whereas 3 favours coordination mode I. This trend is explained by relativistic effects. For Fe and Os, the C and T type structures are preferred over a P geometry. for Ru, the C and P structures are close in energy, and the T arrangement represents the highest energy isomer.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19971300916
