Atomic partition of the optical rotatory power of methylhydroperoxide

Autores
Sánchez, M.; <div class="autor_fcen" id="3115">Ferraro, M.B.</div>; 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
Licencia
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
snrd:HASH01962c6b4d9a5104412cead7