Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules

Autores
Galván, Jorge Edgardo; Gil, Diego Mauricio; Lanús, Hernan E.; Ben Altabef, Aida
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The fourth member of the series of compounds of the type POX3 with X= I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X=F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab-initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X=F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO -LUMO analysis.
Fil: Galván, Jorge Edgardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; Argentina
Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; Argentina
Fil: Lanús, Hernan E.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; Argentina
Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; Argentina
Materia
Infrared And Raman Spectroscopy
Quantum Chemical Calculation
Pox3
Nbo Analysis
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/6875
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/6875
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of moleculesGalván, Jorge EdgardoGil, Diego MauricioLanús, Hernan E.Ben Altabef, AidaInfrared And Raman SpectroscopyQuantum Chemical CalculationPox3Nbo Analysishttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The fourth member of the series of compounds of the type POX3 with X= I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X=F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab-initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X=F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO -LUMO analysis.Fil: Galván, Jorge Edgardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; ArgentinaFil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; ArgentinaFil: Lanús, Hernan E.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; ArgentinaFil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; ArgentinaElsevier2015-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6875Galván, Jorge Edgardo; Gil, Diego Mauricio; Lanús, Hernan E.; Ben Altabef, Aida; Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules; Elsevier; Journal of Molecular Structure; 1081; 1-2015; 536-5420022-2860enginfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286014010734info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2014.10.060info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:14:56Zoai:ri.conicet.gov.ar:11336/6875instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:14:56.35CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules
title Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules
spellingShingle Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules
Galván, Jorge Edgardo
Infrared And Raman Spectroscopy
Quantum Chemical Calculation
Pox3
Nbo Analysis
title_short Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules
title_full Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules
title_fullStr Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules
title_full_unstemmed Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules
title_sort Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules
dc.creator.none.fl_str_mv Galván, Jorge Edgardo
Gil, Diego Mauricio
Lanús, Hernan E.
Ben Altabef, Aida
author Galván, Jorge Edgardo
author_facet Galván, Jorge Edgardo
Gil, Diego Mauricio
Lanús, Hernan E.
Ben Altabef, Aida
author_role author
author2 Gil, Diego Mauricio
Lanús, Hernan E.
Ben Altabef, Aida
author2_role author
author
author
dc.subject.none.fl_str_mv Infrared And Raman Spectroscopy
Quantum Chemical Calculation
Pox3
Nbo Analysis
topic Infrared And Raman Spectroscopy
Quantum Chemical Calculation
Pox3
Nbo Analysis
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The fourth member of the series of compounds of the type POX3 with X= I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X=F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab-initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X=F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO -LUMO analysis.
Fil: Galván, Jorge Edgardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; Argentina
Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; Argentina
Fil: Lanús, Hernan E.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; Argentina
Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Fisica; Argentina
description The fourth member of the series of compounds of the type POX3 with X= I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X=F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab-initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X=F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO -LUMO analysis.
publishDate 2015
dc.date.none.fl_str_mv 2015-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/6875
Galván, Jorge Edgardo; Gil, Diego Mauricio; Lanús, Hernan E.; Ben Altabef, Aida; Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules; Elsevier; Journal of Molecular Structure; 1081; 1-2015; 536-542
0022-2860
url http://hdl.handle.net/11336/6875
identifier_str_mv Galván, Jorge Edgardo; Gil, Diego Mauricio; Lanús, Hernan E.; Ben Altabef, Aida; Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules; Elsevier; Journal of Molecular Structure; 1081; 1-2015; 536-542
0022-2860
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286014010734
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2014.10.060
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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