Brookes, Nigel J; Ariafard, Alireza; Stranger, Robert; Yates, Brian F
The Laplaza/Cummins L3Mo (L = N(R)Ar) system is a very important complex for activating small molecules such as N2. Previous experimental work has shown that CS2 binds to the L3Mo system and forms an Mo-CS-Mo intermediate, while the environmentally important CO2 molecule is unreactive. The aim of this paper is to explain why there is this contrast in reactivity. We have used density functional methods to show that at first glance the reaction of 3L3Mo + CO2 should proceed smoothly to give...[Show more]
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