Issue 8, 2011
From the journal:

Catalysis Science & Technology

Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands

Boris B. Averkieva  and  Donald G. Truhlar*a  

* Corresponding authors

a Department of Chemistry and Supercomputing Institute, Minneapolis, MN, USA
E-mail: truhlar@umn.edu

Abstract

The Gibbs energy of reaction of oxidative addition of ammonia to an iridium complex in diethyl ether was calculated by seven density functional methods, in particular B3LYP, PBE, CAM-B3LYP, M05, M06, M06-L, and ωB97X. The calculated free energies, based on geometry optimization and frequency calculations in both the gas phase and solution, were compared with the experimental result, −1.3 kcal mol−1, obtained by Hartwig and coworkers. The M06-L method gives the best result: −1.4 kcal/mol.

Graphical abstract: Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands

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Article information

DOI
https://doi.org/10.1039/C1CY00227A
Article type
Paper
Submitted
18 Jun 2011
Accepted
26 Aug 2011
First published
12 Sep 2011

Catal. Sci. Technol., 2011,1, 1526-1529

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Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands

B. B. Averkiev and D. G. Truhlar, Catal. Sci. Technol., 2011, 1, 1526 DOI: 10.1039/C1CY00227A

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