Atomic partition of the optical rotatory power of methylhydroperoxide

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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 electri...

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Autores principales:	Sánchez, M., Ferraro, M.B., Alkorta, I., Elguero, J., Sauer, S.P.A.
Formato:	Artículo publishedVersion
Publicado:	2008
Materias:	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
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v128_n6_p_Sanchez https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v128_n6_p_Sanchez_oai
Aporte de:	Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires

id	I28-R145-paper_00219606_v128_n6_p_Sanchez_oai
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spelling	I28-R145-paper_00219606_v128_n6_p_Sanchez_oai2024-08-16 Sánchez, M. Ferraro, M.B. Alkorta, I. Elguero, J. Sauer, S.P.A. 2008 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v128_n6_p_Sanchez info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2008;128(6) 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 Atomic partition of the optical rotatory power of methylhydroperoxide info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v128_n6_p_Sanchez_oai
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-145
collection	Repositorio Digital de la Universidad de Buenos Aires (UBA)
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
spellingShingle	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 Sánchez, M. Ferraro, M.B. Alkorta, I. Elguero, J. Sauer, S.P.A. Atomic partition of the optical rotatory power of methylhydroperoxide
topic_facet	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
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.
format	Artículo Artículo publishedVersion
author	Sánchez, M. Ferraro, M.B. Alkorta, I. Elguero, J. Sauer, S.P.A.
author_facet	Sánchez, M. Ferraro, M.B. Alkorta, I. Elguero, J. Sauer, S.P.A.
author_sort	Sánchez, M.
title	Atomic partition of the optical rotatory power of methylhydroperoxide
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
publishDate	2008
url	http://hdl.handle.net/20.500.12110/paper_00219606_v128_n6_p_Sanchez https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v128_n6_p_Sanchez_oai
work_keys_str_mv	AT sanchezm atomicpartitionoftheopticalrotatorypowerofmethylhydroperoxide AT ferraromb atomicpartitionoftheopticalrotatorypowerofmethylhydroperoxide AT alkortai atomicpartitionoftheopticalrotatorypowerofmethylhydroperoxide AT elgueroj atomicpartitionoftheopticalrotatorypowerofmethylhydroperoxide AT sauerspa atomicpartitionoftheopticalrotatorypowerofmethylhydroperoxide
_version_	1809356971817566208

Atomic partition of the optical rotatory power of methylhydroperoxide

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