Abstract
A DFT approach was used to clarify the structure of [RuCl2(PPh3)2(Py)2] complex, which came out to be hexacoordinate with the similar ligands trans-positioned regarding each other. We addressed different pathways analyzing the formation of [RuCl2(Py)2(=CHCOOCH2CH3)] carbene active species using [RuCl2(PPh3)2(Py)2] and ethyldiazoacetate. Our findings show that the mechanism most likely to happen presents an immediate coordination of the Cα of the EDA to the ruthenium atom, with an affordable activation energy (10.5 kcal·mol−1). Subsequent ring opening metathesis of norbornene catalyzed by the ruthenium-carbene active species is also considered. Experimental yields available in the literature present correlation with the activation energy and the favorability of the products in our mechanism.
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