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- Pu, MaopingStockholms universitet,Institutionen för organisk kemi (author)
Multiple-Pathways of Carbon Dioxide Binding by a Lewis Acid [B(C6F5)(3)] and a Lewis Base [P(tBu)(3)] : The Energy Landscape Perspective
- Article/chapterEnglish2014
Publisher, publication year, extent ...
- 2013-10-07
- Wiley,2014
- printrdacarrier
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- LIBRIS-ID:oai:DiVA.org:su-100640
- https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-100640URI
- https://doi.org/10.1002/qua.24558DOI
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- Language:English
- Summary in:English
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- AuthorCount:2;
- 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.
Subject headings and genre
- NATURVETENSKAP Kemi Organisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Organic Chemistry hsv//eng
- carbon dioxide
- frustrated Lewis pairs
- phosphines
- boranes
- van der Waals complexes
- organisk kemi
- Organic Chemistry
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- Privalov, TimofeiStockholms universitet,Institutionen för organisk kemi(Swepub:su)tpriv (author)
- Stockholms universitetInstitutionen för organisk kemi (creator_code:org_t)
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- In:International Journal of Quantum Chemistry: Wiley114:4, s. 289-2940020-76081097-461X
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