Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418714 | Journal of Molecular Structure: THEOCHEM | 2007 | 9 Pages |
Abstract
The 1,3-dipolar cycloaddition between diphenylnitrone and a maleimide:bisamide complex has been studied using density functional theory (DFT) methods at the B3LYP/6-31Gâ level. The molecular recognition of the bisamide receptor to maleimide favors the formation of the complex through three hydrogen bonds. However, they are not able to produce an efficient acceleration of the cycloaddition because the symmetric substitution of the dipolarophile sites. This poor capability is discussed in base of the transition state structures and the analysis of the reactivity indexes of the reagents.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Luis R. Domingo, M. José Aurell, Manuel Arnó, José A. Sáez,