Abstract
The products of CO addition to Vaska-type complexes, trans-Ir(PH3)2(CO)2X (X = Cl, I), have been calculated by use of ab initio electronic structure methods with effective core potentials on all non-hydrogen atoms and basis sets of double-ζ plus polarization function quality. The calculated trigonal-bipyramidal structure of Ir(PH3)2(CO)2Cl differs significantly from the results of a previous crystallographic structure determination of Ir(PPh3)2(CO)2Cl for which significant disorder and crystal decomposition during data collection were reported. In particular, the calculated OC-Ir-CO angle (133-138°) is significantly greater than the reported crystallographic value (121°). Results of a crystallographic (X - I, 131°) and IR spectroscopic (X = Cl, 132°; I, 133°) reinvestigation are in good agreement with the calculations. The origin of the distortion from idealized trigonal-bipyramidal geometry is briefly discussed.
| Original language | English |
|---|---|
| Pages (from-to) | 5177-5180 |
| Number of pages | 4 |
| Journal | Organometallics |
| Volume | 13 |
| Issue number | 12 |
| Publication status | Published - 1994 |
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ASJC Scopus subject areas
- Inorganic Chemistry
- Organic Chemistry
Cite this
Computational, spectroscopic, and crystallographic determination of the molecular structures of CO adducts of Vaska-type complexes trans-IrL2(CO)2X. / Abu-Hasanayn, Faraj; Emge, Thomas J.; Maguire, John A.; Krogh-Jespersen, Karsten; Goldman, Alan S.
In: Organometallics, Vol. 13, No. 12, 1994, p. 5177-5180.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Computational, spectroscopic, and crystallographic determination of the molecular structures of CO adducts of Vaska-type complexes trans-IrL2(CO)2X
AU - Abu-Hasanayn, Faraj
AU - Emge, Thomas J.
AU - Maguire, John A.
AU - Krogh-Jespersen, Karsten
AU - Goldman, Alan S
PY - 1994
Y1 - 1994
N2 - The products of CO addition to Vaska-type complexes, trans-Ir(PH3)2(CO)2X (X = Cl, I), have been calculated by use of ab initio electronic structure methods with effective core potentials on all non-hydrogen atoms and basis sets of double-ζ plus polarization function quality. The calculated trigonal-bipyramidal structure of Ir(PH3)2(CO)2Cl differs significantly from the results of a previous crystallographic structure determination of Ir(PPh3)2(CO)2Cl for which significant disorder and crystal decomposition during data collection were reported. In particular, the calculated OC-Ir-CO angle (133-138°) is significantly greater than the reported crystallographic value (121°). Results of a crystallographic (X - I, 131°) and IR spectroscopic (X = Cl, 132°; I, 133°) reinvestigation are in good agreement with the calculations. The origin of the distortion from idealized trigonal-bipyramidal geometry is briefly discussed.
AB - The products of CO addition to Vaska-type complexes, trans-Ir(PH3)2(CO)2X (X = Cl, I), have been calculated by use of ab initio electronic structure methods with effective core potentials on all non-hydrogen atoms and basis sets of double-ζ plus polarization function quality. The calculated trigonal-bipyramidal structure of Ir(PH3)2(CO)2Cl differs significantly from the results of a previous crystallographic structure determination of Ir(PPh3)2(CO)2Cl for which significant disorder and crystal decomposition during data collection were reported. In particular, the calculated OC-Ir-CO angle (133-138°) is significantly greater than the reported crystallographic value (121°). Results of a crystallographic (X - I, 131°) and IR spectroscopic (X = Cl, 132°; I, 133°) reinvestigation are in good agreement with the calculations. The origin of the distortion from idealized trigonal-bipyramidal geometry is briefly discussed.
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UR - http://www.scopus.com/inward/citedby.url?scp=0346107834&partnerID=8YFLogxK
M3 - Article
VL - 13
SP - 5177
EP - 5180
JO - Organometallics
JF - Organometallics
SN - 0276-7333
IS - 12
ER -