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- W1980493158 abstract "Abstract 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)." @default.
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- W1980493158 date "1997-06-01" @default.
- W1980493158 modified "2023-10-11" @default.
- W1980493158 title "A Density Functional Study of [Fe(PR<sub>3</sub>)<sub>4</sub>H<sub>3</sub>]<sup>+</sup> Isomers: Comparing Model Compounds (r = H) with Real Molecules (R = CH<sub>3</sub>)" @default.
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- W1980493158 doi "https://doi.org/10.1002/chem.19970030608" @default.
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