Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π-Acidity and π-Basicity

PDF Version Also Available for Download.

Description

This article discusses the rational design of macrometallocyclic trinuclear complexes with superior π-acidity and π-basicity.

Physical Description

7 p.

Creation Information

Tekarli, Sammer M.; Cundari, Thomas R., 1964- & Omary, Mohammad A. 2008.

Context

This article is part of the collection entitled: UNT Scholarly Works and was provided by UNT College of Arts and Sciences to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 365 times , with 6 in the last month . 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.

Contact Us

What

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

Degree Information

Description

This article discusses the rational design of macrometallocyclic trinuclear complexes with superior π-acidity and π-basicity.

Physical Description

7 p.

Notes

Reprinted with permission from the Journal of the American Chemical Society. Copyright 2008 American Chemical Society.

Abstract: Density functional theory (DFT) has been used to assess the π-acidity and π-basicity of metal-organic trimetallic macromolecular complexes of the type [M(µ-L)]3, where M = Cu, Ag, or Au and L = carbeniate, imidazolate, pyridiniate, pyrazolate, or triazolate. The organic compounds benzene, triazole, imidazole, pyrazole, and pyridine were also modeled, and their substituent effects were compared to those of the coinage metal trimers. Our results, based on molecular electrostatic potential surfaces and positive charge attraction energy curves, indicate that the metal-organic macromolecules show superior π-acidity and -basicity compared to their organic counterparts. Moreover, the metal-organic cyclic trimers are found to exhibit π-acidity and -basicity that can be systematically tuned both coarsely and finely by judicious variation of the bridging ligand (relative π-basicity imidazolate > pyridiniate > carbeniate > pyrazolate > triazolate), metal (relative π-basicity Au > Cu > Ag), and ligand substituents. These computational findings are thus guiding experimental efforts to rationally design novel [M(µ-L)]3 materials for applications in molecular electronic devices that include metal-organic field-effect transistors and light-emitting diodes.

Source

  • Journal of the American Chemical Society, 2008, Washington DC: American Chemical Society, pp. 1669-1675

Language

Item Type

Identifier

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

Publication Information

  • Publication Title: Journal of the American Chemical Society
  • Volume: 130
  • Page Start: 1669
  • Page End: 1675
  • Pages: 7
  • 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.

What responsibilities do I have when using this article?

When

Dates and time periods associated with this article.

Creation Date

  • 2008

Added to The UNT Digital Library

  • April 23, 2012, 10:02 a.m.

Description Last Updated

  • April 1, 2014, 3:14 p.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 6
Total Uses: 365

Interact With This Article

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

Citations, Rights, Re-Use

Tekarli, Sammer M.; Cundari, Thomas R., 1964- & Omary, Mohammad A. Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π-Acidity and π-Basicity, article, 2008; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc83330/: accessed September 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.