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Multiple-Pathways o...
Multiple-Pathways of Carbon Dioxide Binding by a Lewis Acid [B(C6F5)(3)] and a Lewis Base [P(tBu)(3)] : The Energy Landscape Perspective
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- Pu, Maoping (författare)
- Stockholms universitet,Institutionen för organisk kemi
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- Privalov, Timofei (författare)
- Stockholms universitet,Institutionen för organisk kemi
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(creator_code:org_t)
- 2013-10-07
- 2014
- Engelska.
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Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 114:4, s. 289-294
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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)
- art (ämneskategori)
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