Transition Metal Imido Complexes

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Article discussing a wide range of transition metal imido (TMI) complexes using ab initio molecular orbital (MO) calculations.

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10 p.

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Cundari, Thomas R., 1964- September 1, 1992.

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Description

Article discussing a wide range of transition metal imido (TMI) complexes using ab initio molecular orbital (MO) calculations.

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10 p.

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Reprinted with permission from the Journal of the American Chemical Society. Copyright 1992 American Chemical Society.

Abstract: A wide range of transition metal imido (TMI) complexes is studied using ab initio molecular orbital (MO) calculations. The main computational point of interest is the further testing of effective core potentials (ECPs) and valence basis sets to allow for the accurate calculation of properties for reasonably sized transition metal complexes. On the chemical side, several results from the study are to be noted. The agreement between geometries for calculated models and their experimental counterparts ranges from very good to excellent, as found in previous studies of multiply bonded transition metal-group IVA complexes. Taken together, these data suggest that the accuracy one has come to expect for the prediction of structural properties for main-group compounds may yet become a reality for transition metal complexes. The correct prediction of molecular structure also leads one to infer that the bonding in these complexes is also accurately described. The MC/LMO/CI (multiconfigurational/localized MO/configuration interaction) technique shows that eight resonance structures are most significant in the description of the metal-imido linkage. Three of these account for roughly two-thirds of the total contributions; two resonance structures, both possessing a dative σ bond, correspond to novel bonding descriptions for TMI complexes. The dative character of the σ bond has been largely unappreciated. The MC/LMO/CI results also indicate that the metal-imido bond is intermediate between a double and a triple bond. Nucleophilic resonance structures decrease as one goes to the right in the transition series while electrophilic ones show the reverse behavior, in agreement with observed reactivity.

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  • Journal of the American Chemical Society, 1992, Washington DC: American Chemical Society, pp. 7879-7888

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  • Publication Title: Journal of the American Chemical Society
  • Volume: 114
  • Issue: 20
  • Page Start: 7879
  • Page End: 7888
  • Peer Reviewed: Yes

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  • September 1, 1992

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  • Oct. 9, 2012, 10:02 a.m.

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  • May 27, 2014, 3:16 p.m.

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Cundari, Thomas R., 1964-. Transition Metal Imido Complexes, article, September 1, 1992; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc107775/: accessed June 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.