Atomic partition of the optical rotatory power of methylhydroperoxide

Autores
Sánchez, M.; Ferraro, M.B.; Alkorta, I.; Elguero, J.; Sauer, S.P.A.
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We applied a methodology capable of resolving the optical rotatory power into atomic contributions. The individual atomic contributions to the optical rotatory power and molecular chirality of the methylhydroperoxide are obtained via a canonical transformation of the Hamiltonian by which the electric dipolar moment operator is transformed to the acceleration gauge formalism and the magnetic dipolar moment operator to the torque formalism. The gross atomic isotropic contributions have been evaluated for the carbon, the nonequivalent oxygen, and the nonequivalent hydrogen atoms of methylhydroperoxide, employing a very large Gaussian basis set which is close to the Hartree-Fock limit. © 2008 American Institute of Physics.
Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2008;128(6)
Materia
Chirality
Electric dipole moments
Gaussian distribution
Hamiltonians
Magnetic moments
Set theory
Acceleration gauge formalism
Methylhydroperoxide
Optical rotatory power
Optical rotation
hydrogen peroxide
article
chemical model
chemistry
magnetism
optical rotation
quantum theory
Hydrogen Peroxide
Magnetics
Models, Chemical
Optical Rotation
Quantum Theory
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v128_n6_p_Sanchez
Acceder
id BDUBAFCEN_00f5719112b9cd6ef992ed7df9cf15e2
oai_identifier_str paperaa:paper_00219606_v128_n6_p_Sanchez
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling Atomic partition of the optical rotatory power of methylhydroperoxideSánchez, M.Ferraro, M.B.Alkorta, I.Elguero, J.Sauer, S.P.A.ChiralityElectric dipole momentsGaussian distributionHamiltoniansMagnetic momentsSet theoryAcceleration gauge formalismMethylhydroperoxideOptical rotatory powerOptical rotationhydrogen peroxidearticlechemical modelchemistrymagnetismoptical rotationquantum theoryHydrogen PeroxideMagneticsModels, ChemicalOptical RotationQuantum TheoryWe applied a methodology capable of resolving the optical rotatory power into atomic contributions. The individual atomic contributions to the optical rotatory power and molecular chirality of the methylhydroperoxide are obtained via a canonical transformation of the Hamiltonian by which the electric dipolar moment operator is transformed to the acceleration gauge formalism and the magnetic dipolar moment operator to the torque formalism. The gross atomic isotropic contributions have been evaluated for the carbon, the nonequivalent oxygen, and the nonequivalent hydrogen atoms of methylhydroperoxide, employing a very large Gaussian basis set which is close to the Hartree-Fock limit. © 2008 American Institute of Physics.Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.2008info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v128_n6_p_SanchezJ Chem Phys 2008;128(6)reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-09-29T13:43:03Zpaperaa:paper_00219606_v128_n6_p_SanchezInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-09-29 13:43:04.38Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv Atomic partition of the optical rotatory power of methylhydroperoxide
title Atomic partition of the optical rotatory power of methylhydroperoxide
spellingShingle Atomic partition of the optical rotatory power of methylhydroperoxide
Sánchez, M.
Chirality
Electric dipole moments
Gaussian distribution
Hamiltonians
Magnetic moments
Set theory
Acceleration gauge formalism
Methylhydroperoxide
Optical rotatory power
Optical rotation
hydrogen peroxide
article
chemical model
chemistry
magnetism
optical rotation
quantum theory
Hydrogen Peroxide
Magnetics
Models, Chemical
Optical Rotation
Quantum Theory
title_short Atomic partition of the optical rotatory power of methylhydroperoxide
title_full Atomic partition of the optical rotatory power of methylhydroperoxide
title_fullStr Atomic partition of the optical rotatory power of methylhydroperoxide
title_full_unstemmed Atomic partition of the optical rotatory power of methylhydroperoxide
title_sort Atomic partition of the optical rotatory power of methylhydroperoxide
dc.creator.none.fl_str_mv Sánchez, M.
Ferraro, M.B.
Alkorta, I.
Elguero, J.
Sauer, S.P.A.
author Sánchez, M.
author_facet Sánchez, M.
Ferraro, M.B.
Alkorta, I.
Elguero, J.
Sauer, S.P.A.
author_role author
author2 Ferraro, M.B.
Alkorta, I.
Elguero, J.
Sauer, S.P.A.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Chirality
Electric dipole moments
Gaussian distribution
Hamiltonians
Magnetic moments
Set theory
Acceleration gauge formalism
Methylhydroperoxide
Optical rotatory power
Optical rotation
hydrogen peroxide
article
chemical model
chemistry
magnetism
optical rotation
quantum theory
Hydrogen Peroxide
Magnetics
Models, Chemical
Optical Rotation
Quantum Theory
topic Chirality
Electric dipole moments
Gaussian distribution
Hamiltonians
Magnetic moments
Set theory
Acceleration gauge formalism
Methylhydroperoxide
Optical rotatory power
Optical rotation
hydrogen peroxide
article
chemical model
chemistry
magnetism
optical rotation
quantum theory
Hydrogen Peroxide
Magnetics
Models, Chemical
Optical Rotation
Quantum Theory
dc.description.none.fl_txt_mv We applied a methodology capable of resolving the optical rotatory power into atomic contributions. The individual atomic contributions to the optical rotatory power and molecular chirality of the methylhydroperoxide are obtained via a canonical transformation of the Hamiltonian by which the electric dipolar moment operator is transformed to the acceleration gauge formalism and the magnetic dipolar moment operator to the torque formalism. The gross atomic isotropic contributions have been evaluated for the carbon, the nonequivalent oxygen, and the nonequivalent hydrogen atoms of methylhydroperoxide, employing a very large Gaussian basis set which is close to the Hartree-Fock limit. © 2008 American Institute of Physics.
Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description We applied a methodology capable of resolving the optical rotatory power into atomic contributions. The individual atomic contributions to the optical rotatory power and molecular chirality of the methylhydroperoxide are obtained via a canonical transformation of the Hamiltonian by which the electric dipolar moment operator is transformed to the acceleration gauge formalism and the magnetic dipolar moment operator to the torque formalism. The gross atomic isotropic contributions have been evaluated for the carbon, the nonequivalent oxygen, and the nonequivalent hydrogen atoms of methylhydroperoxide, employing a very large Gaussian basis set which is close to the Hartree-Fock limit. © 2008 American Institute of Physics.
publishDate 2008
dc.date.none.fl_str_mv 2008
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/20.500.12110/paper_00219606_v128_n6_p_Sanchez
url http://hdl.handle.net/20.500.12110/paper_00219606_v128_n6_p_Sanchez
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv J Chem Phys 2008;128(6)
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
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score 13.070432

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