Easy and accurate computation of energy barriers for carbocation solvation: an expeditious tool to face carbocation chemistry

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dc.contributor.authorGarcía Martínez, Antonio
dc.contributor.authorSiehl, Hans-Ulrich
dc.contributor.authorMoya Cerero, Santiago De La
dc.contributor.authorGómez Calzada, Pedro Carlos
dc.date.accessioned2024-06-24T09:12:31Z
dc.date.available2024-06-24T09:12:31Z
dc.date.issued2023
dc.description2023 Acuerdo transformativo financiado por la CRUE
dc.description.abstractAn expeditious procedure for the challenging computation of the free energy barriers (DGa) for the solvation of carbocations is presented. This procedure is based on Marcus Theory (MT) and the popular B3LYP/6-31G(d)// PCM method, and it allows the easy, accurate and inexpensive prediction of these barriers for carbocations of very different stability. This method was validated by the fair mean absolute error (ca. 1.5 kcal mol1 ) achieved in the prediction of 19 known experimental barriers covering a range of ca. 50 kcal mol1 . Interestingly, the new procedure also uses an original method for the calculation of the required inner reorganization energy (Li ) and free energy of reaction (DG). This procedure should pave the way to face computationally the pivotal issue of carbocation chemistry and could be easily extended to any bimolecular organic reaction.
dc.description.departmentDepto. de Química Orgánica
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.fundingtypeAPC financiada por la UCM
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (España)
dc.description.sponsorshipUniversidad Complutense de Madrid
dc.description.statuspub
dc.identifier.citationMartínez, A. G.; Siehl, H.-U.; De La Moya, S.; Gómez, P. C. Easy and Accurate Computation of Energy Barriers for Carbocation Solvation: An Expeditious Tool to Face Carbocation Chemistry. Phys. Chem. Chem. Phys. 2023, 25 (45), 31012–31019. https://doi.org/10.1039/D3CP03544A
dc.identifier.doi10.1039/D3CP03544A
dc.identifier.essn1463-9084
dc.identifier.issn1463-9076
dc.identifier.officialurl10.1039/D3CP03544A
dc.identifier.relatedurlhttps://pubs.rsc.org/en/content/articlehtml/2023/cp/d3cp03544a
dc.identifier.urihttps://hdl.handle.net/20.500.14352/105187
dc.journal.titlePhysical Chemistry Chemical Physics
dc.language.isoeng
dc.page.final31019
dc.page.initial31012
dc.publisherRoyal Society of Chemistry
dc.relation.projectID2017-2020/PID2020-114755GB-C32
dc.relation.projectID2021-2023/PID2021-122839NBIT00
dc.relation.projectIDAEI/10.13039/501100011033
dc.rightsAttribution-NonCommercial 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/
dc.subject.cdu547
dc.subject.keywordComputation theory
dc.subject.keywordEnergy barriers
dc.subject.keywordFree energy
dc.subject.keywordCarbocations
dc.subject.ucmQuímica orgánica (Química)
dc.subject.unesco2306 Química Orgánica
dc.titleEasy and accurate computation of energy barriers for carbocation solvation: an expeditious tool to face carbocation chemistry
dc.typejournal article
dc.type.hasVersionVoR
dc.volume.number25
dspace.entity.typePublication
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relation.isAuthorOfPublication7940c6e8-25c3-4083-b533-0c34e155dfa8
relation.isAuthorOfPublicationde74476c-5456-4e8a-af5f-4b5337f74b2a
relation.isAuthorOfPublication.latestForDiscovery0e677744-2d63-4f8e-9ddd-8f113056d67d
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