Bonding and Structure of Copper Nitrenes

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Article discussing research on the bonding and structure of copper nitrenes.

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6 p.

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Cundari, Thomas R., 1964- & Dinescu, Adriana October 4, 2008.

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  • Kazi, Abul B. University of North Texas; University of Arkansas at Pine Bluff

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Article discussing research on the bonding and structure of copper nitrenes.

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6 p.

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Reprinted with permission from Inorganic Chemistry. Copyright 2008 American Chemical Society.

Abstract: Copper nitrenes are of interest as intermediates in the catalytic aziridination of olefins and the amination of C-H bonds. However, despite advances in the isolation and study of late-transition-metal multiply bonded complexes, a bona fide structurally characterized example of a terminal copper nitrene has, to our knowledge, not been reported. In anticipation of such a report, terminal copper nitrenes are studied from a computational perspective. The nitrene complexes studied here are of the form (ß-diketiminate)Cu(NPh). Density functional theory (DFT), complete active space self-consistent-field (CASSCF) electronic structure techniques, and hybrid quantum mechanical/molecular mechanical (QM/MM) methods are employed to study such species. While DFT methods indicate that a triplet (S + 1) is the ground state, CASSCF calculations indicate the a singlet (S = 0) is the ground state, with only a small energy gap between the singlet and triplet. Moreover, the ground-state (open-shell) singlet copper nitrene is found to be highly multiconfigurational (i.e., biradical) and to possess a bent geometry about the nitrene nitrogen, contrasting with the linear nitrene geometry of the triplet copper nitrenes. CASSCF calculations also reveal the existence of a closed-shell singlet state with some degree of multiple bonding character for the copper-nitrene bond.

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  • Inorganic Chemistry, 2008, Washington D.C.: American Chemical Society, pp. 10067-10072

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  • Publication Title: Inorganic Chemistry
  • Volume: 47
  • Issue: 21
  • Page Start: 10067
  • Page End: 10072
  • Pages: 6
  • Peer Reviewed: Yes

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  • October 4, 2008

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  • March 2, 2012, 11:47 a.m.

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  • Jan. 9, 2015, 5:04 p.m.

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Cundari, Thomas R., 1964- & Dinescu, Adriana. Bonding and Structure of Copper Nitrenes, article, October 4, 2008; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc77132/: accessed August 20, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.