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A Density Functional Study of [Fe(PR 3 ) 4 H 3 ] + Isomers: Comparing Model Compounds (r = H) with Real Molecules (R = CH 3 )
Author(s) -
Jacobsen Heiko,
Berke Heinz
Publication year - 1997
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.19970030608
Subject(s) - dodecahedron , density functional theory , crystallography , tetrahedron , molecule , chemistry , phosphine , stereochemistry , computational chemistry , biochemistry , organic chemistry , catalysis
The structures, energetics, and dynamics of various isomers of [Fe‐(PR 3 ) 4 H 3 ] + (R = H, Me) were studied by density functional theory. The conformations considered were derived from a square planar (P), tetrahedral (T) and C 2v ‐butterfly (C) arrangement of the phosphine ligands. For PH 3 , the stability ranking PC>T was obtained, whereas in the PMe 3 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(PR 3 ) 4 H 3 ] + (R = Me, Et).