Multiple-Pathways of Carbon Dioxide Binding by a Lewis Acid [B(C6F5)(3)] and a Lewis Base [P(tBu)(3)] : The Energy Landscape Perspective

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi -- Organisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Organic Chemistry (hsv//eng)

Nyckelord

carbon dioxide

frustrated Lewis pairs

phosphines

boranes

van der Waals complexes

organisk kemi

Organic Chemistry

Publikations- och innehållstyp

ref (ämneskategori)

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