Journal article
Dipolar cycloadditions and the “|Δμ| big is good” rule: a computational study
Abstract
We analyze the validity of the “|Δμ| big is good” rule over a set of different 1,3-dipolar cycloaddition reactions. We consider different factors that could be important in the practical application of this principle, chiefly: intermolecular interactions and geometry reorganization. We observe that while a simple model of the reagent–reagent perturbations suffices to describe charge transfer in these reactions, it fails when applied to the …
Authors
Miranda-Quintana RA; Ayers PW
Journal
Theoretical Chemistry Accounts, Vol. 137, No. 12,
Publisher
Springer Nature
Publication Date
12 2018
DOI
10.1007/s00214-018-2391-0
ISSN
1432-881X