Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatures

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dc.contributor.authorBuelna-García, Carlos Emiliano
dc.contributor.authorRobles-Chaparro, Eduardo
dc.contributor.authorParra-Arellano, Tristan
dc.contributor.authorQuiroz-Castillo, Jesus Manuel
dc.contributor.authordel-Castillo-Castro, Teresa
dc.contributor.authorMartínez-Guajardo, Gerardo
dc.contributor.authorCastillo-Quevedo, Cesar
dc.contributor.authorde-León-Flores, Aned
dc.contributor.authorAnzueto-Sánchez, Gilberto
dc.contributor.authorMartin-del-Campo-Solis, Martha Fabiola
dc.contributor.authorMendoza-Wilson, Ana Maria
dc.contributor.authorVásquez-Espinal, Alejandro
dc.contributor.authorCabellos, Jose Luis
dc.date.accessioned2022-06-17T15:26:13Z
dc.date.available2022-06-17T15:26:13Z
dc.date.issued2021-07-01
dc.descriptionIndexación Scopuses
dc.description.abstractLowest-energy structures, the distribution of isomers, and their molecular properties depend significantly on geometry and temperature. Total energy computations using DFT methodology are typically carried out at a temperature of zero K; thereby, en-tropic contributions to the total energy are neglected, even though functional materials work at finite temperatures. In the present study, the probability of the occurrence of one particular Be4B8 isomer at temperature T is estimated by employing Gibbs free energy computed within the framework of quantum statistical mechanics and nanothermody-namics. To identify a list of all possible low-energy chiral and achiral structures, an ex-haustive and efficient exploration of the potential/free energy surfaces is carried out using a multi-level multistep global genetic algorithm search coupled with DFT. In addition, we discuss the energetic ordering of structures computed at the DFT level against single-point energy calculations at the CCSD(T) level of theory. The total VCD/IR spectra as a function of temperature are computed using each isomer’s probability of occurrence in a Boltzmann-weighted superposition of each isomer’s spectrum. Additionally, we present chemical bonding analysis using the adaptive natural density partitioning method in the chiral putative global minimum. The transition state structures and the enantiomer–en-antiomer and enantiomer–achiral activation energies as a function of temperature evidence that a change from an endergonic to an exergonic type of reaction occurs at a temperature of 739 K.es
dc.identifier.citationMolecules Volume 26, Issue 131 July 2021 Article number 3953es
dc.identifier.doi10.3390/molecules26133953
dc.identifier.issn1420-3049
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/22892
dc.language.isoenes
dc.publisherMDPI AGes
dc.rights.licenseAttribution 4.0 International (CC BY 4.0)en
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en
dc.subjectAdaptive natural density partitioning methodes
dc.subjectBe4B8es
dc.subjectBeryllium–boron clusteres
dc.subjectBoltzmann factorses
dc.subjectDensity functional theoryes
dc.subjectEnthalpyes
dc.subjectEntropyes
dc.subjectGenetic algorithmes
dc.subjectGibbs free energyes
dc.subjectGlobal minimumes
dc.subjectIR spectraes
dc.subjectNanothermodynamicses
dc.subjectQuantum statistical mechanicses
dc.subjectTempera-turees
dc.subjectThermochemistryes
dc.subjectVibrational circular dichroismes
dc.titleTheoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatureses
dc.typeArtículoes
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