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Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Stockholm University, Faculty of Science, Department of Organic Chemistry.
2015 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 21, no 49, 17708-17720 p.Article in journal (Refereed) Published
Abstract [en]

The role solvent plays in reactions involving frustrated Lewis pairs (FLPs)-for example, the stoichiometric mixture of a bulky Lewis acid and a bulky Lewis base-still remains largely unexplored at the molecular level. For a reaction of the phosphorus/boron FLP and dissolved CO2 gas, first principles (Born-Oppenheimer) molecular dynamics with explicit solvent reveals a hitherto unknown two-step reaction pathway-one that complements the concerted (one-step) mechanism known from the minimum-energy-path calculations. The rationalization of the discovered reaction pathway-that is, the stepwise formation of P-C and O-B bonds-is that the environment (typical organic solvents) stabilizes an intermediate which results from nucleophilic attack of the phosphorus Lewis base on CO2. This finding is significant because presently the concerted reaction-path paradigm predominates in the rationalization of FLP reactivity. Herein we point out how to attain experimental proof of our results.

Place, publisher, year, edition, pages
WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim , 2015. Vol. 21, no 49, 17708-17720 p.
Keyword [en]
Lewis acid, Lewis bases, molecular modeling, reaction mechanisms, reactive intermediates
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-125788DOI: 10.1002/chem.201502926ISI: 000367185700026PubMedID: 26524999OAI: oai:DiVA.org:su-125788DiVA: diva2:897896
Funder
Berzelii Centre EXSELENTKnut and Alice Wallenberg Foundation
Available from: 2016-01-26 Created: 2016-01-18 Last updated: 2016-10-05Bibliographically approved

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