Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents. Miranda-Quintana, R. A., Heidar-Zadeh, F., Fias, S., Chapman, A. E. A., Liu, S., Morell, C., Gómez, T., Cárdenas, C., & Ayers, P. W. Frontiers in Chemistry, 10:906674, June, 2022. ![Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair of reagents is well-matched requires developing reactivity rules that depend on both reagents. This can be achieved using the expression for the minimum-interaction-energy obtained from the density functional reactivity theory. Different terms in this expression will be dominant in different circumstances; depending on which terms control the reactivity, different reactivity indicators will be preferred.
@article{miranda-quintana_molecular_2022,
title = {Molecular {Interactions} {From} the {Density} {Functional} {Theory} for {Chemical} {Reactivity}: {The} {Interaction} {Energy} {Between} {Two}-{Reagents}},
volume = {10},
issn = {2296-2646},
shorttitle = {Molecular {Interactions} {From} the {Density} {Functional} {Theory} for {Chemical} {Reactivity}},
url = {https://www.frontiersin.org/articles/10.3389/fchem.2022.906674/full},
doi = {10.3389/fchem.2022.906674},
abstract = {Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair of reagents is well-matched requires developing reactivity rules that depend on both reagents. This can be achieved using the expression for the minimum-interaction-energy obtained from the density functional reactivity theory. Different terms in this expression will be dominant in different circumstances; depending on which terms control the reactivity, different reactivity indicators will be preferred.},
urldate = {2022-06-14},
journal = {Frontiers in Chemistry},
author = {Miranda-Quintana, Ramón Alain and Heidar-Zadeh, Farnaz and Fias, Stijn and Chapman, Allison E. A. and Liu, Shubin and Morell, Christophe and Gómez, Tatiana and Cárdenas, Carlos and Ayers, Paul W.},
month = jun,
year = {2022},
pages = {906674},
}
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