TY - JOUR
T1 - Free energy of reaction by density functional theory
T2 - Oxidative addition of ammonia by an iridium complex with PCP pincer ligands
AU - Averkiev, Boris B.
AU - Truhlar, Donald G.
PY - 2011/11
Y1 - 2011/11
N2 - 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.
AB - 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.
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U2 - 10.1039/c1cy00227a
DO - 10.1039/c1cy00227a
M3 - Article
AN - SCOPUS:80055052263
SN - 2044-4753
VL - 1
SP - 1526
EP - 1529
JO - Catalysis Science and Technology
JF - Catalysis Science and Technology
IS - 8
ER -