Multiple-pathways of carbon dioxide binding by a Lewis acid [B(C 6F5)3] and a lewis base [P(tBu)3]: The energy landscape perspective

Abstract

Using the reaction-relevant two-dimensional potential energy surface, an accurate reaction-pathway mapping and ab inito molecular dynamics, it is shown that CO2 capture by P(tBu)3 and B(C6F 5)3 species has many nearly degenerate reaction-routes to take. The explanation of that is in the topography of the transition state (saddle) area. An ensemble of asynchronous reaction-routes of CO2 binding is described in fine detail. © 2013 Wiley Periodicals, Inc. 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(C 6F5)3 species has many reaction-routes to take. An explanation is given, and an ensemble of asynchronous reaction-routes of CO2 is detailed. Copyright © 2013 Wiley Periodicals, Inc.