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Maoping Pu and Timofei Privalov Multiple-pathways of carbon dioxide binding by a Lewis acid [B(C6F5)3] and a lewis base [P(tBu)3]: The energy landscape perspective International Journal of Quantum Chemistry 114

Version of Record online: 7 OCT 2013 | DOI: 10.1002/qua.24558

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Using the reaction-relevant two-dimensional potential energy surface, an accurate reaction-pathway mapping, and ab inito molecular dynamics, it is convincingly shown that CO2 capture by P(tBu)3 and B(C6F5)3 species has many reaction-routes to take. An explanation is given, and an ensemble of asynchronous reaction-routes of CO2 is detailed.

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