ISSN:
0947-6539
Keywords:
density functional calculations
;
iron
;
ligand effects
;
molecular modeling
;
phosphorus
;
Chemistry
;
General Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The structures, energetics, and dynamics of various isomers of [Fe-(PR3)4H3]+ (R = H, Me) were studied by density functional theory. The conformations considered were derived from a square planar (P), tetrahedral (T) and C2v-butterfly (C) arrangement of the phosphine ligands. For PH3, the stability ranking PC〉T was obtained, whereas in the PMe3 case the P isomer was least stable, T〉C〉P. Mechanisms for the hydrogen exchange in the C and T isomers are discussed. For the latter, this process might be described as a tetrahedral jump, but could also be viewed as a dodecahedral distortion of a cubic arrangement. The theoretical findings are compared with the results of experimental studies of [Fe(PR3)4H3]+ (R = Me, Et).
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/chem.19970030608
