Multiple-Pathways of Carbon Dioxide Binding by a Lewis Acid [B(C_6F_5)_3] and a Lewis Base [P(tBu)_3]: The Energy Landscape Perspective

摘要

Using the reaction-relevant two-dimensional potential energy surface, an accurate reaction-pathway mapping and ab inito molecular dynamics, it is shown that CO_2 capture by P(tBu)_3 and B(C_6F_5)_3 species has many nearly degenerate reactionroutes to take. The explanation of that is in the topography of the transition state (saddle) area. An ensemble of asynchronous reaction-routes of CO_2 binding is described in fine detail.