The chemical conversion of the greenhouse gas carbon dioxide (CO2) to numerous value-added chemicals has drawn considerable attention in the last decades, due to the increasing global energy demands and subsequent rising CO2 emissions.[1] Various homogeneous catalytic systems have been developed for the conversion of CO2 to carbon monoxide (CO), methanol, formic acid, and cyclic/polycarbonates.[2] The reduction of CO2 to CO is of particular importance due to the use of the latter as a fuel or as an important raw material in the industrial syntheses based on Fischer−Tropsch chemistry.[3] However, these transformations are challenging owing to the inherent thermodynamic and kinetic stabilities of CO2 reflected in the high C−O bond strength (127 kcal mol−1).[4] While transition metals have dominated this field, the toxicity of the catalyst brings new environmental issues, providing negative impact to its wider applicability.[5] The development of main-group compounds due to their ability to mimic transition metals[6] and be advantageous from the economic viewpoint has emerged as an environmentally benign alternative for CO2 activation in recent years.[7] Over the last three decades, the metal-free CO2 activation by mononuclear silicon compounds, e.g., silylenes, silanones, and silylones has drawn tremendous attention.[8] However, in comparison to mononuclear silicon species, CO2 reduction mediated by dinuclear silicon compounds e.g., disilenes and disilynes, is still in its infancy.[9] In 2011, Baceiredo and co-workers reported the first example of non-metal-mediated direct CO2 reduction to CO at room temperature using disilyne bisphosphine adduct (R; Scheme 1a).[10] We have presented herein a detailed theoretical exploration of this reaction to unravel the complete mechanistic picture for this kind of fascinating systems.[11] Additionally, special attention is directed towards the abilities of various disilenes in CO2 activation (Scheme 1b).[12]

Computational Exploration of Mechanistic Avenues in Metal-Free CO2 Activation by Disilyne Bisphosphine Adduct and Disilenes

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27th CRSI National Symposium in Chemistry

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