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
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author Grigoriev, Anton
Jafri, Hassan
Leifer, Klaus
author_facet Grigoriev, Anton
Jafri, Hassan
Leifer, Klaus
author_sort Grigoriev, Anton
collection PubMed
description 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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spelling pubmed-90484192022-04-28 Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299–59304 Grigoriev, Anton Jafri, Hassan Leifer, Klaus RSC Adv Chemistry 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. The Royal Society of Chemistry 2020-01-10 /pmc/articles/PMC9048419/ /pubmed/35494576 http://dx.doi.org/10.1039/c9ra00451c Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Grigoriev, Anton
Jafri, Hassan
Leifer, Klaus
Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299–59304
title Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299–59304
title_full Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299–59304
title_fullStr Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299–59304
title_full_unstemmed Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299–59304
title_short Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299–59304
title_sort comment on “quantum interference effects in biphenyl dithiol for gas detection” by j. prasongkit and a. r. rocha, rsc adv., 2016, 64, 59299–59304
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9048419/
https://www.ncbi.nlm.nih.gov/pubmed/35494576
http://dx.doi.org/10.1039/c9ra00451c
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