Multiple-Pathways of Carbon Dioxide Binding by a Lewis Acid [B(C6F5)(3)] and a Lewis Base [P(tBu)(3)]: The Energy Landscape Perspective
2014 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 114, no 4, 289-294 p.Article in journal (Refereed) Published
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(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.
Place, publisher, year, edition, pages
2014. Vol. 114, no 4, 289-294 p.
carbon dioxide, frustrated Lewis pairs, phosphines, boranes, van der Waals complexes
Research subject Organic Chemistry
IdentifiersURN: urn:nbn:se:su:diva-100640DOI: 10.1002/qua.24558ISI: 000329509400001OAI: oai:DiVA.org:su-100640DiVA: diva2:696610
FunderKnut and Alice Wallenberg Foundation