Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation

Description:

Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.

Creator(s):
Creation Date: June 26, 2012
Partner(s):
UNT College of Arts and Sciences
Collection(s):
UNT Scholarly Works
Usage:
Total Uses: 24
Past 30 days: 9
Yesterday: 0
Creator (Author):
Figg, Travis M.

University of North Texas

Creator (Author):
Holland, Patrick L.

University of Rochester

Creator (Author):
Cundari, Thomas R., 1964-

University of North Texas

Publisher Info:
Publisher Name: American Chemical Society
Place of Publication: [Washington, DC]
Date(s):
  • Creation: June 26, 2012
Description:

Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.

Degree:
Department: Chemistry
Note:

Reprinted with permission from Inorganic Chemistry journal. Copyright 2012 American Chemical Society.

Note:

Abstract: A density functional theory (DFT) study was performed to understand the role of cooperativity between iron-β-diketiminate fragments and potassium promoters in N2 activation. Sequential addition of iron fragments to N2 reveals that a minimum of three Fe centers interact with N2 in order to break the triple bond. The potassium promoter stabilizes the N3– ligand formed upon N2 scission, thus making the activated iron nitride complex more energetically accessible. Reduction of the complex and stabilization of N3– by K+ have similar impact on the energetics in the gas phase. However, upon inclusion of continuum THF solvent effects, coordination of K+ has a reduced influence upon the overall energetics of dinitrogen fixation; thus, reduction of the trimetallic Fe complex becomes more impactful than coordination of K+ vis-à-vis N2 activation upon the inclusion of solvent effects.

Physical Description:

5 p.: ill.

Language(s):
Subject(s):
Keyword(s): density functional theory | low-valent iron | dinitrogen fixation
Source: Inorganic Chemistry, 2012, Washington DC: American Chemical Society, pp. 7546-7550
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1021/ic300150u
  • ARK: ark:/67531/metadc177427
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Inorganic Chemistry
Volume: 51
Issue: 14
Page Start: 7546
Page End: 7550
Peer Reviewed: Yes