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Nitrogen Activation via Three-Coordinate Molybdenum Complexes: Comparison of Density Functional Theory Preformance with Wave Function Based Methods

Graham, David C; Beran, Gregory; Head-Gordon, Martin; Christian, Gemma; Stranger, Robert; Yates, Brian F


Obtaining an accurate theoretical model for the activation of dinitrogen by three-coordinate molybdenum amide complexes (e.g. Mo(NH2)3) is difficult due to the interaction of various high- and low-spin open-shell complexes along the reaction coordinate which must be treated with comparable levels of accuracy in order to obtain reasonable potential energy surfaces. Density functional theory with present-day functionals is a popular choice in this situation; however, the dinitrogen activation...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp044217h


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