Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations

The molecular structures of sulphonamides are interesting for evaluating their mobility in soils and preparing composite complexes for optimizing the use of these drugs. In this work, the molecular structures of several arylsulfonamides along with conformational analysis and tautomerism were investi...

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Autores: Misaela, F. M., Pérez de la Luz, Alexander, Soriano-Correa, Catalina, Barrientos-Salcedo, Carolina, Sainz-Díaz, C. Ignacio
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2022
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/358681
Acceso en línea:http://hdl.handle.net/10261/358681
Access Level:acceso abierto
Palabra clave:Crystal polymorphism
IR spectroscopy
Quantum mechanical calculations
Sulfonamides
Tautomerism
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spelling Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculationsMisaela, F. M.Pérez de la Luz, AlexanderSoriano-Correa, CatalinaBarrientos-Salcedo, CarolinaSainz-Díaz, C. IgnacioCrystal polymorphismIR spectroscopyQuantum mechanical calculationsSulfonamidesTautomerismThe molecular structures of sulphonamides are interesting for evaluating their mobility in soils and preparing composite complexes for optimizing the use of these drugs. In this work, the molecular structures of several arylsulfonamides along with conformational analysis and tautomerism were investigated theoretically. The spectroscopical properties of several arylsulfonamides, were also studied at molecular level by using a computational modeling at quantum mechanics level. Besides, the controversial experimental results found in the infrared (IR) spectroscopy bands assignments of solid sulphonamides pushed us up to study computationally the crystal structure of sulfamethazine for clarifying previous assignment discrepancies. The previously proposed polymorphism in the crystal structure of this drug has been also clarified in this work.The authors would like to acknowledge the contribution of the European COST Action CA17120 supported by the EU Framework Programme Horizon 2020, and thank the Computational Center of CSIC and Supercomputing Center Alhambra of UGR for the high-performance computing services, and Spanish projects FIS2016–77692-C2–2-P and PCIN-2017–098, and the Andalusian project P18-RT-3786 for financial support. A.P. de la Luz thanks to Secretaría de Educación, Ciencia, Tecnología e Innovación (SECTEI) of the Mexico City for the scholarship for the postdoctoral stay. The authors are grateful to the Dirección General de Cómputo y de Tecnologías de Información y Comunicación (DGCTIC) at the Universidad Nacional Autónoma de México (UNAM) for allocation of computer time in the supercomputer (Miztli, LANCAD-UNAM-DGTIC-203).Elsevier BVEuropean Research CouncilEuropean CommissionJunta de AndalucíaConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2024202420222024info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/358681reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/H2020/CA17120http://dx.doi.org/10.1016/j.molstruc.2021.131717Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3586812026-05-22T06:33:51Z
dc.title.none.fl_str_mv Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations
title Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations
spellingShingle Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations
Misaela, F. M.
Crystal polymorphism
IR spectroscopy
Quantum mechanical calculations
Sulfonamides
Tautomerism
title_short Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations
title_full Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations
title_fullStr Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations
title_full_unstemmed Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations
title_sort Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations
dc.creator.none.fl_str_mv Misaela, F. M.
Pérez de la Luz, Alexander
Soriano-Correa, Catalina
Barrientos-Salcedo, Carolina
Sainz-Díaz, C. Ignacio
author Misaela, F. M.
author_facet Misaela, F. M.
Pérez de la Luz, Alexander
Soriano-Correa, Catalina
Barrientos-Salcedo, Carolina
Sainz-Díaz, C. Ignacio
author_role author
author2 Pérez de la Luz, Alexander
Soriano-Correa, Catalina
Barrientos-Salcedo, Carolina
Sainz-Díaz, C. Ignacio
author2_role author
author
author
author
dc.contributor.none.fl_str_mv European Research Council
European Commission
Junta de Andalucía
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Crystal polymorphism
IR spectroscopy
Quantum mechanical calculations
Sulfonamides
Tautomerism
topic Crystal polymorphism
IR spectroscopy
Quantum mechanical calculations
Sulfonamides
Tautomerism
description The molecular structures of sulphonamides are interesting for evaluating their mobility in soils and preparing composite complexes for optimizing the use of these drugs. In this work, the molecular structures of several arylsulfonamides along with conformational analysis and tautomerism were investigated theoretically. The spectroscopical properties of several arylsulfonamides, were also studied at molecular level by using a computational modeling at quantum mechanics level. Besides, the controversial experimental results found in the infrared (IR) spectroscopy bands assignments of solid sulphonamides pushed us up to study computationally the crystal structure of sulfamethazine for clarifying previous assignment discrepancies. The previously proposed polymorphism in the crystal structure of this drug has been also clarified in this work.
publishDate 2022
dc.date.none.fl_str_mv 2022
2024
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/358681
url http://hdl.handle.net/10261/358681
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/H2020/CA17120
http://dx.doi.org/10.1016/j.molstruc.2021.131717
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier BV
publisher.none.fl_str_mv Elsevier BV
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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