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Abstract:

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.

Registro:

Documento: Artículo
Título:Atomic partition of the optical rotatory power of methylhydroperoxide
Autor:Sánchez, M.; Ferraro, M.B.; Alkorta, I.; Elguero, J.; Sauer, S.P.A.
Filiación:Departamento de Física, Universidad Nacional Del Nordeste, Av. Libertad 5500, W 3404 AAS-Corrientes, Argentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina
Instituto de Química Médica (CSIC), Juan de la Cierva 3, E-28006 Madrid, Spain
Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
Palabras clave: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
Año:2008
Volumen:128
Número:6
DOI: http://dx.doi.org/10.1063/1.2826351
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
CAS:hydrogen peroxide, 7722-84-1; Hydrogen Peroxide, 7722-84-1
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v128_n6_p_Sanchez.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v128_n6_p_Sanchez

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Citas:

---------- APA ----------
Sánchez, M., Ferraro, M.B., Alkorta, I., Elguero, J. & Sauer, S.P.A. (2008) . Atomic partition of the optical rotatory power of methylhydroperoxide. Journal of Chemical Physics, 128(6).
http://dx.doi.org/10.1063/1.2826351
---------- CHICAGO ----------
Sánchez, M., Ferraro, M.B., Alkorta, I., Elguero, J., Sauer, S.P.A. "Atomic partition of the optical rotatory power of methylhydroperoxide" . Journal of Chemical Physics 128, no. 6 (2008).
http://dx.doi.org/10.1063/1.2826351
---------- MLA ----------
Sánchez, M., Ferraro, M.B., Alkorta, I., Elguero, J., Sauer, S.P.A. "Atomic partition of the optical rotatory power of methylhydroperoxide" . Journal of Chemical Physics, vol. 128, no. 6, 2008.
http://dx.doi.org/10.1063/1.2826351
---------- VANCOUVER ----------
Sánchez, M., Ferraro, M.B., Alkorta, I., Elguero, J., Sauer, S.P.A. Atomic partition of the optical rotatory power of methylhydroperoxide. J Chem Phys. 2008;128(6).
http://dx.doi.org/10.1063/1.2826351