Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches

Thumbnail image of item number 1 in: 'Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches'.
Thumbnail image of item number 2 in: 'Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches'.
Thumbnail image of item number 3 in: 'Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches'.
Thumbnail image of item number 4 in: 'Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches'.
Showing 1-4 of 8 pages in this article.

PDF Version Also Available for Download.

Description

Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).

Physical Description

8 p.

Creation Information

Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964- October 19, 2009.

Context

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 535 times. More information about this article can be viewed below.

Who

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

Authors

Publisher

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.

About | Browse this Partner

Contact Us

Corrections Questions

What

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

Degree Information

Description

Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).

Physical Description

8 p.

Notes

Reprinted with permission from the Journal of Chemical Theory and Computation. Copyright 2009 American Chemical Society.

Abstract: The kinetics and thermodynamics of copper-mediated nitrene insertion into C-H and H-H bonds (the former of methane) have been studied using several levels of theory: B3LYP/6-311++G(d,p), B97-1/cc-pVTZ, PBE1KCIS/cc-pVTZ, and ccCA (correlation consistent Composite Approach). The results show no significant difference among the DFT methods. All three DFT methods predict the ground state of the copper-nitrene model complex, L'Cu(NH), to be a triplet, while single reference ccCA predicts the singlet to be the ground state. The contributions to the total ccCA energy indicate that the singlet state is favored at the MP2/CBS level of theory, while electron correlation beyond this level (CCSD(T)) favors a triplet state, resulting in a close energetic balance between the two states. A multireference ccCA method is applied to the nitrene active species and supports the assignment of a singlet ground state. In general, the largest difference in the model reaction cycles between DFT and ccCA methods is for processes involving radicals and bond dissociation.

Source

  • Journal of Chemical Theory and Computation, 5(11), American Chemical Society, October 19, 2009, pp. 1-8

Language

Item Type

Identifier

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

Publication Information

  • Publication Title: Journal of Chemical Theory and Computation
  • Volume: 5
  • Issue: 11
  • Page Start: 2959
  • Page End: 2966
  • Peer Reviewed: Yes

Collections

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.

About | Browse this Collection

What responsibilities do I have when using this article?

Digital Files

When

Dates and time periods associated with this article.

Creation Date

  • October 19, 2009

Added to The UNT Digital Library

  • Oct. 9, 2012, 10:02 a.m.

Description Last Updated

  • Dec. 7, 2023, 11:18 a.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 535
More Statistics

Interact With This Article

Here are some suggestions for what to do next.

Top Search Results

We found three places within this article that matched your search. View Now

Start Reading

Thumbnail image of item number 1 in: 'Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches'.
Thumbnail image of item number 2 in: 'Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches'.
Thumbnail image of item number 3 in: 'Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches'.
Thumbnail image of item number 4 in: 'Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches'.

PDF Version Also Available for Download.

Citations, Rights, Re-Use

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

Links for Robots

Helpful links in machine-readable formats.

Archival Resource Key (ARK)

International Image Interoperability Framework (IIIF)

Metadata Formats

Images

URLs

Stats

Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-. Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches, article, October 19, 2009; [Washington, DC]. (https://digital.library.unt.edu/ark:/67531/metadc107767/: accessed April 18, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.

Back to Top of Screen