Bonding and Structure of Copper Nitrenes

PDF Version Also Available for Download.


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

Physical Description

6 p.

Creation Information

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


This article is part of the collection entitled: UNT Scholarly Works and was provided by the UNT College of Arts and Sciences to the UNT Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 1654 times. More information about this article can be viewed below.


People and organizations associated with either the creation of this article or its content.


Unknown Creator Role

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


Provided By

UNT College of Arts and Sciences

The UNT College of Arts and Sciences educates students in traditional liberal arts, performing arts, sciences, professional, and technical academic programs. In addition to its departments, the college includes academic centers, institutes, programs, and offices providing diverse courses of study.

Contact Us


Descriptive information to help identify this article. Follow the links below to find similar items on the Digital Library.

Degree Information


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

Physical Description

6 p.


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.



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


Item Type


Unique identifying numbers for this article in the Digital Library or other systems.

Publication Information

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


This article is part of the following collection of related materials.

UNT Scholarly Works

Materials from the UNT community's research, creative, and scholarly activities and UNT's Open Access Repository. Access to some items in this collection may be restricted.

What responsibilities do I have when using this article?


Dates and time periods associated with this article.

Creation Date

  • October 4, 2008

Added to The UNT Digital Library

  • March 2, 2012, 11:47 a.m.

Description Last Updated

  • Jan. 9, 2015, 5:04 p.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 1,654

Interact With This Article

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

Cundari, Thomas R., 1964- & Dinescu, Adriana. Bonding and Structure of Copper Nitrenes, article, October 4, 2008; [Washington, D.C.]. ( accessed September 26, 2023), University of North Texas Libraries, UNT Digital Library,; crediting UNT College of Arts and Sciences.

Back to Top of Screen