Nitrogen Activation via Three-Coordinate Molybdenum Complexes: Comparison of Density Functional Theory Preformance with Wave Function Based Methods
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]
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|Source:||Journal of Physical Chemistry A|
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