Multiple‐pathways of carbon dioxide binding by a Lewis acid [B(C6F5)3] and a lewis base [P(tBu)3]: The energy landscape perspective. Issue 4 (7th October 2013)

• Record Type: Journal Article
• Authors: Pu, Maoping; Privalov, Timofei
• Is Part Of: International journal of quantum chemistry. Volume 114:Issue 4(2014:Feb. 15)
• Page Start: 289
• Page End: 294
• Publication Date: 2013-10-07
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24558
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>Using the reaction‐relevant two‐dimensional potential energy surface, an accurate reaction‐pathway mapping and <italic>ab inito</italic> molecular dynamics, it is shown that CO₂ capture by P(<italic>t</italic>Bu)₃ and B(C₆F₅)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.</p> </abstract>