Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299–59304

The paper [Prasongkit et al., RSC Adv., 2016, 64, 59299] by Prasongkit and Rocha calculates the binding energy of gas molecules attached to 1-8-biphenyl-dithiol (BPDT) molecules. We find from our calculations, that the binding energies calculated for the NO(2) molecules are too low, most likely due...

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Detalles Bibliográficos
Autores principales: Grigoriev, Anton, Jafri, Hassan, Leifer, Klaus
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9048419/
https://www.ncbi.nlm.nih.gov/pubmed/35494576
http://dx.doi.org/10.1039/c9ra00451c
Descripción
Sumario:The paper [Prasongkit et al., RSC Adv., 2016, 64, 59299] by Prasongkit and Rocha calculates the binding energy of gas molecules attached to 1-8-biphenyl-dithiol (BPDT) molecules. We find from our calculations, that the binding energies calculated for the NO(2) molecules are too low, most likely due to lacking optimization of the site at which the gas molecule binds to the BPDT. Though not shown explicitly here, the same statement might apply to the other gas molecules used in this paper.

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