Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methylox...

Autores
Caputo, Maria Cristina; Pelloni, Stefano; Lazzeretti, Paolo
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A theoretical procedure has been developed and implemented to calculate the optical rotation of chiral molecules in ordered phase via origin-independent diagonal components K´_{xx}(-ω;ω), K´_{yy}(-ω;ω),K´_{zz}(-ω;ω) of the optical activity tensor and origin-independent components A_{αβγ}(-ω;ω), for α≠β≠γ of the mixed electric dipole-electric quadrupole polarizability. Origin independence was achieved by referring tensors to the principal axis system of the electric dipole dynamic polarizability α_{αβ}(-ω;ω) at the same laser frequency ω. The approach has been applied, allowing for alternative quantum mechanical methods based on different gauges, to estimate near Hartree-Fock values for three chiral molecules, (2R)-N-methyloxaziridine C2NOH5, (2R)-2-methyloxirane (also referred to as propylene oxide) C3OH6, and (Ra )-1,3-dimethylallene C5H8, at two frequencies. The theoretical predictions can be useful for an attempt at measuring correspondent experimental values in crystal phase.
Fil: Caputo, Maria Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Pelloni, Stefano. Universita degli Studi di Modena e Reggio Emilia; Italia
Fil: Lazzeretti, Paolo. Universita degli Studi di Modena e Reggio Emilia; Italia
Materia
Optical Rotatory Power Tensor
Chiral Molecules
Electric Dipole Polarizability
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/44017
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridineCaputo, Maria CristinaPelloni, StefanoLazzeretti, PaoloOptical Rotatory Power TensorChiral MoleculesElectric Dipole Polarizabilityhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A theoretical procedure has been developed and implemented to calculate the optical rotation of chiral molecules in ordered phase via origin-independent diagonal components K´_{xx}(-ω;ω), K´_{yy}(-ω;ω),K´_{zz}(-ω;ω) of the optical activity tensor and origin-independent components A_{αβγ}(-ω;ω), for α≠β≠γ of the mixed electric dipole-electric quadrupole polarizability. Origin independence was achieved by referring tensors to the principal axis system of the electric dipole dynamic polarizability α_{αβ}(-ω;ω) at the same laser frequency ω. The approach has been applied, allowing for alternative quantum mechanical methods based on different gauges, to estimate near Hartree-Fock values for three chiral molecules, (2R)-N-methyloxaziridine C2NOH5, (2R)-2-methyloxirane (also referred to as propylene oxide) C3OH6, and (Ra )-1,3-dimethylallene C5H8, at two frequencies. The theoretical predictions can be useful for an attempt at measuring correspondent experimental values in crystal phase.Fil: Caputo, Maria Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Pelloni, Stefano. Universita degli Studi di Modena e Reggio Emilia; ItaliaFil: Lazzeretti, Paolo. Universita degli Studi di Modena e Reggio Emilia; ItaliaJohn Wiley & Sons Inc2015-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/44017Caputo, Maria Cristina; Pelloni, Stefano; Lazzeretti, Paolo; Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 115; 14; 7-2015; 900-9060020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.24930info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.24930info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:46:54Zoai:ri.conicet.gov.ar:11336/44017instacron: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 09:46:54.93CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine
title Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine
spellingShingle Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine
Caputo, Maria Cristina
Optical Rotatory Power Tensor
Chiral Molecules
Electric Dipole Polarizability
title_short Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine
title_full Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine
title_fullStr Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine
title_full_unstemmed Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine
title_sort Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine
dc.creator.none.fl_str_mv Caputo, Maria Cristina
Pelloni, Stefano
Lazzeretti, Paolo
author Caputo, Maria Cristina
author_facet Caputo, Maria Cristina
Pelloni, Stefano
Lazzeretti, Paolo
author_role author
author2 Pelloni, Stefano
Lazzeretti, Paolo
author2_role author
author
dc.subject.none.fl_str_mv Optical Rotatory Power Tensor
Chiral Molecules
Electric Dipole Polarizability
topic Optical Rotatory Power Tensor
Chiral Molecules
Electric Dipole Polarizability
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A theoretical procedure has been developed and implemented to calculate the optical rotation of chiral molecules in ordered phase via origin-independent diagonal components K´_{xx}(-ω;ω), K´_{yy}(-ω;ω),K´_{zz}(-ω;ω) of the optical activity tensor and origin-independent components A_{αβγ}(-ω;ω), for α≠β≠γ of the mixed electric dipole-electric quadrupole polarizability. Origin independence was achieved by referring tensors to the principal axis system of the electric dipole dynamic polarizability α_{αβ}(-ω;ω) at the same laser frequency ω. The approach has been applied, allowing for alternative quantum mechanical methods based on different gauges, to estimate near Hartree-Fock values for three chiral molecules, (2R)-N-methyloxaziridine C2NOH5, (2R)-2-methyloxirane (also referred to as propylene oxide) C3OH6, and (Ra )-1,3-dimethylallene C5H8, at two frequencies. The theoretical predictions can be useful for an attempt at measuring correspondent experimental values in crystal phase.
Fil: Caputo, Maria Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Pelloni, Stefano. Universita degli Studi di Modena e Reggio Emilia; Italia
Fil: Lazzeretti, Paolo. Universita degli Studi di Modena e Reggio Emilia; Italia
description A theoretical procedure has been developed and implemented to calculate the optical rotation of chiral molecules in ordered phase via origin-independent diagonal components K´_{xx}(-ω;ω), K´_{yy}(-ω;ω),K´_{zz}(-ω;ω) of the optical activity tensor and origin-independent components A_{αβγ}(-ω;ω), for α≠β≠γ of the mixed electric dipole-electric quadrupole polarizability. Origin independence was achieved by referring tensors to the principal axis system of the electric dipole dynamic polarizability α_{αβ}(-ω;ω) at the same laser frequency ω. The approach has been applied, allowing for alternative quantum mechanical methods based on different gauges, to estimate near Hartree-Fock values for three chiral molecules, (2R)-N-methyloxaziridine C2NOH5, (2R)-2-methyloxirane (also referred to as propylene oxide) C3OH6, and (Ra )-1,3-dimethylallene C5H8, at two frequencies. The theoretical predictions can be useful for an attempt at measuring correspondent experimental values in crystal phase.
publishDate 2015
dc.date.none.fl_str_mv 2015-07
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/11336/44017
Caputo, Maria Cristina; Pelloni, Stefano; Lazzeretti, Paolo; Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 115; 14; 7-2015; 900-906
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/44017
identifier_str_mv Caputo, Maria Cristina; Pelloni, Stefano; Lazzeretti, Paolo; Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 115; 14; 7-2015; 900-906
0020-7608
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.24930
info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.24930
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
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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