Issue 36, 2020
From the journal:

Chemical Science

Bouncing off walls – widths of exit channels from shallow minima can dominate selectivity control†

Mengna Bai,‡ab   Zhitao Feng, ORCID logo ‡b   Jun Li ORCID logo a  and  Dean J. Tantillo ORCID logo *b  

* Corresponding authors

a School of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Theoretical and Computational Chemistry, Chongqing University, No. 55 Daxuecheng South Rd., Shapingba, Chongqing, China

b Department of Chemistry, University of California Davis, One Shields Avenue, Davis, CA 95616, USA
E-mail: djtantillo@ucdavis.edu

Abstract

A selectivity model based on the widths of pathways to competing products, rather than barrier heights, is formulated for the butadiene + allyl cation reaction. This model was arrived at via analysis of stationary points, intrinsic reaction coordinates, potential energy surface shapes and direct dynamics trajectories, all determined using quantum chemical methods.

Graphical abstract: Bouncing off walls – widths of exit channels from shallow minima can dominate selectivity control

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Article information

DOI
https://doi.org/10.1039/D0SC04036C
Article type
Edge Article
Submitted
23 Jul 2020
Accepted
28 Aug 2020
First published
31 Aug 2020
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2020,11, 9937-9944

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Bouncing off walls – widths of exit channels from shallow minima can dominate selectivity control

M. Bai, Z. Feng, J. Li and D. J. Tantillo, Chem. Sci., 2020, 11, 9937 DOI: 10.1039/D0SC04036C

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