Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach

The experimental and computational vibrational study for three different manganese(II) oxalates hydrates was explored. The elucidation of IR and Raman spectra were discussed based on their structural singularity; in the same way, they establish some interesting relations between them in the field of...

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Authors: Barazorda-Ccahuana, Haruna L., Nedyalkova, Miroslava, Kichev, Ilia, Madurga Díez, Sergio, Donkova, Borjana, Simeonov, Vasil
Format: article
Status:Published version
Publication Date:2020
Country:España
Institution:Universidad de Barcelona
Repository:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/177683
Online Access:https://hdl.handle.net/2445/177683
Access Level:Open access
Keyword:Manganès
Efecte Raman
Manganese
Raman effect
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spelling Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical ApproachBarazorda-Ccahuana, Haruna L.Nedyalkova, MiroslavaKichev, IliaMadurga Díez, SergioDonkova, BorjanaSimeonov, VasilManganèsEfecte RamanManganeseRaman effectThe experimental and computational vibrational study for three different manganese(II) oxalates hydrates was explored. The elucidation of IR and Raman spectra were discussed based on their structural singularity; in the same way, they establish some interesting relations between them in the field of computational and statistical approaches. The density functional theory (DFT) computational approach was conducted for accurate prediction and interpretation of the intermolecular effects based on experimental and calculated IR and Raman spectra in the solid-state data in combination with multivariate statistical technique. The proposed computational scheme was also explored for the case of the isolated-molecule model. The goals of the study were to access the accuracy of the proposed procedure for solid-state calculations along with electron calculations for the isolated molecules and to reveal the similarities within the groups of objects by the cluster analysis (CA) techniques and two-way CA for the data. The presented simulation procedure should be very valuable for exploring and to classify other oxalate compounds.American Chemical Society2020info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/177683Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció del document publicat a: https://doi.org/10.1021/acsomega.9b03434ACS Omega , 2020, vol. 5, num. 16, p. 9071-9077https://doi.org/10.1021/acsomega.9b03434(c) American Chemical Society, 2020info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1776832025-07-25T16:43:42Z
dc.title.none.fl_str_mv Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach
title Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach
spellingShingle Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach
Barazorda-Ccahuana, Haruna L.
Manganès
Efecte Raman
Manganese
Raman effect
title_short Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach
title_full Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach
title_fullStr Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach
title_full_unstemmed Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach
title_sort Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach
dc.creator.none.fl_str_mv Barazorda-Ccahuana, Haruna L.
Nedyalkova, Miroslava
Kichev, Ilia
Madurga Díez, Sergio
Donkova, Borjana
Simeonov, Vasil
author Barazorda-Ccahuana, Haruna L.
author_facet Barazorda-Ccahuana, Haruna L.
Nedyalkova, Miroslava
Kichev, Ilia
Madurga Díez, Sergio
Donkova, Borjana
Simeonov, Vasil
author_role author
author2 Nedyalkova, Miroslava
Kichev, Ilia
Madurga Díez, Sergio
Donkova, Borjana
Simeonov, Vasil
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Manganès
Efecte Raman
Manganese
Raman effect
topic Manganès
Efecte Raman
Manganese
Raman effect
description The experimental and computational vibrational study for three different manganese(II) oxalates hydrates was explored. The elucidation of IR and Raman spectra were discussed based on their structural singularity; in the same way, they establish some interesting relations between them in the field of computational and statistical approaches. The density functional theory (DFT) computational approach was conducted for accurate prediction and interpretation of the intermolecular effects based on experimental and calculated IR and Raman spectra in the solid-state data in combination with multivariate statistical technique. The proposed computational scheme was also explored for the case of the isolated-molecule model. The goals of the study were to access the accuracy of the proposed procedure for solid-state calculations along with electron calculations for the isolated molecules and to reveal the similarities within the groups of objects by the cluster analysis (CA) techniques and two-way CA for the data. The presented simulation procedure should be very valuable for exploring and to classify other oxalate compounds.
publishDate 2020
dc.date.none.fl_str_mv 2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/177683
url https://hdl.handle.net/2445/177683
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1021/acsomega.9b03434
ACS Omega , 2020, vol. 5, num. 16, p. 9071-9077
https://doi.org/10.1021/acsomega.9b03434
dc.rights.none.fl_str_mv (c) American Chemical Society, 2020
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Chemical Society, 2020
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,638193

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