| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394221 | Computational and Theoretical Chemistry | 2013 | 13 Pages |
Abstract
⺠Some reactivity indices help us to clarify the electronic effects coming from the substituents. ⺠The molecular electrostatic potential and the Fukui function are important to predict the protonation sites. ⺠The proton and hydride scales, correlates with the intrinsic tendencies to donate or receive electrons. ⺠There are numerical problems in locating true minima on the PES of some donor-acceptor complexes.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Mariano Méndez, Andrés Cedillo,