Computational, spectroscopic, and crystallographic determination of the molecular structures of CO adducts of Vaska-type complexes trans-IrL2(CO)2X

Faraj Abu-Hasanayn, Thomas J. Emge, John A. Maguire, Karsten Krogh-Jespersen, Alan S Goldman

Research output: Contribution to journalArticle

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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 languageEnglish
Pages (from-to)5177-5180
Number of pages4
JournalOrganometallics
Volume13
Issue number12
Publication statusPublished - 1994

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Carbon Monoxide
Molecular structure
adducts
molecular structure
disorders
electronic structure
decomposition
polarization
products
geometry
crystals
atoms
Electronic structure
Polarization
Decomposition
Atoms
Crystals
Geometry

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Organic Chemistry

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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 journalArticle

Abu-Hasanayn, Faraj ; Emge, Thomas J. ; Maguire, John A. ; Krogh-Jespersen, Karsten ; Goldman, Alan S. / Computational, spectroscopic, and crystallographic determination of the molecular structures of CO adducts of Vaska-type complexes trans-IrL2(CO)2X. In: Organometallics. 1994 ; Vol. 13, No. 12. pp. 5177-5180.
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AU - Maguire, John A.

AU - Krogh-Jespersen, Karsten

AU - Goldman, Alan S

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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.

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