Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides

Autores
Badenes, Maria Paula; Tucceri, Maria Eugenia; Cobos, Carlos Jorge
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The molecular structures, conformational mobilities, harmonic vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides were studied by ab initio and density functional methods. The potential energy curves for the internal rotations were calculated using the B3LYP hybrid functional with the 6-311+G(3df) basis set. The equilibrium conformations are characterized by skew structure with dihedral angles COOO and SOOO of about 90º and 95º, respectively. The most stable structures were also calculated using the G3(MP2)B3 and G4(MP2) ab initio methods and with the functional M06-2X/6-311+G(3df). Average standard enthalpies of formation at 298 K derived for FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF from isodesmic reactions energies calculated at the G3(MP2)//B3LYP/6-311++G(3df,3pd) and G4(MP2) levels of theory are predicted to be -195.4, -255.6, and -226.5 kcal mol-1. From these values, O-O bond dissociation enthalpies of 25?33 kcal mol-1 were estimated.
Fil: Badenes, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Tucceri, Maria Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Materia
Fc(O)Ooo(O)Cf
Fs(O2)Ooo(O2)Sf
Fc(O)Ooo(O2)Sf
Quantum-Chemical Calculations
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:11336/4791
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/4791
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxidesBadenes, Maria PaulaTucceri, Maria EugeniaCobos, Carlos JorgeFc(O)Ooo(O)CfFs(O2)Ooo(O2)SfFc(O)Ooo(O2)SfQuantum-Chemical Calculationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The molecular structures, conformational mobilities, harmonic vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides were studied by ab initio and density functional methods. The potential energy curves for the internal rotations were calculated using the B3LYP hybrid functional with the 6-311+G(3df) basis set. The equilibrium conformations are characterized by skew structure with dihedral angles COOO and SOOO of about 90º and 95º, respectively. The most stable structures were also calculated using the G3(MP2)B3 and G4(MP2) ab initio methods and with the functional M06-2X/6-311+G(3df). Average standard enthalpies of formation at 298 K derived for FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF from isodesmic reactions energies calculated at the G3(MP2)//B3LYP/6-311++G(3df,3pd) and G4(MP2) levels of theory are predicted to be -195.4, -255.6, and -226.5 kcal mol-1. From these values, O-O bond dissociation enthalpies of 25?33 kcal mol-1 were estimated.Fil: Badenes, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Tucceri, Maria Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaElsevier2013-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/4791Badenes, Maria Paula; Tucceri, Maria Eugenia; Cobos, Carlos Jorge; Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides; Elsevier; Computational and Theoretical Chemistry; 1009; 1-2013; 86-932210-271Xenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X13000078info:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2012.12.025info:eu-repo/semantics/altIdentifier/issn/2210-271Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:00:57Zoai:ri.conicet.gov.ar:11336/4791instacron: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:34982025-09-03 10:00:57.696CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
title Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
spellingShingle Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
Badenes, Maria Paula
Fc(O)Ooo(O)Cf
Fs(O2)Ooo(O2)Sf
Fc(O)Ooo(O2)Sf
Quantum-Chemical Calculations
title_short Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
title_full Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
title_fullStr Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
title_full_unstemmed Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
title_sort Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
dc.creator.none.fl_str_mv Badenes, Maria Paula
Tucceri, Maria Eugenia
Cobos, Carlos Jorge
author Badenes, Maria Paula
author_facet Badenes, Maria Paula
Tucceri, Maria Eugenia
Cobos, Carlos Jorge
author_role author
author2 Tucceri, Maria Eugenia
Cobos, Carlos Jorge
author2_role author
author
dc.subject.none.fl_str_mv Fc(O)Ooo(O)Cf
Fs(O2)Ooo(O2)Sf
Fc(O)Ooo(O2)Sf
Quantum-Chemical Calculations
topic Fc(O)Ooo(O)Cf
Fs(O2)Ooo(O2)Sf
Fc(O)Ooo(O2)Sf
Quantum-Chemical Calculations
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 molecular structures, conformational mobilities, harmonic vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides were studied by ab initio and density functional methods. The potential energy curves for the internal rotations were calculated using the B3LYP hybrid functional with the 6-311+G(3df) basis set. The equilibrium conformations are characterized by skew structure with dihedral angles COOO and SOOO of about 90º and 95º, respectively. The most stable structures were also calculated using the G3(MP2)B3 and G4(MP2) ab initio methods and with the functional M06-2X/6-311+G(3df). Average standard enthalpies of formation at 298 K derived for FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF from isodesmic reactions energies calculated at the G3(MP2)//B3LYP/6-311++G(3df,3pd) and G4(MP2) levels of theory are predicted to be -195.4, -255.6, and -226.5 kcal mol-1. From these values, O-O bond dissociation enthalpies of 25?33 kcal mol-1 were estimated.
Fil: Badenes, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Tucceri, Maria Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
description The molecular structures, conformational mobilities, harmonic vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides were studied by ab initio and density functional methods. The potential energy curves for the internal rotations were calculated using the B3LYP hybrid functional with the 6-311+G(3df) basis set. The equilibrium conformations are characterized by skew structure with dihedral angles COOO and SOOO of about 90º and 95º, respectively. The most stable structures were also calculated using the G3(MP2)B3 and G4(MP2) ab initio methods and with the functional M06-2X/6-311+G(3df). Average standard enthalpies of formation at 298 K derived for FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF from isodesmic reactions energies calculated at the G3(MP2)//B3LYP/6-311++G(3df,3pd) and G4(MP2) levels of theory are predicted to be -195.4, -255.6, and -226.5 kcal mol-1. From these values, O-O bond dissociation enthalpies of 25?33 kcal mol-1 were estimated.
publishDate 2013
dc.date.none.fl_str_mv 2013-01
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/11336/4791
Badenes, Maria Paula; Tucceri, Maria Eugenia; Cobos, Carlos Jorge; Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides; Elsevier; Computational and Theoretical Chemistry; 1009; 1-2013; 86-93
2210-271X
url http://hdl.handle.net/11336/4791
identifier_str_mv Badenes, Maria Paula; Tucceri, Maria Eugenia; Cobos, Carlos Jorge; Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides; Elsevier; Computational and Theoretical Chemistry; 1009; 1-2013; 86-93
2210-271X
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X13000078
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2012.12.025
info:eu-repo/semantics/altIdentifier/issn/2210-271X
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
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 13.13397

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