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Título: | Atomic partition of the optical rotatory power of methylhydroperoxide |
Autor: | Sánchez, Marina; Ferraro, Marta B.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Sauer, Stephan P. A. | Palabras clave: | Chirality Electric moments HF calculations Magnetic moments Optical rotation Organic compounds |
Fecha de publicación: | 13-feb-2008 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 128(6): 064318 (2008) | Resumen: | 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. | Descripción: | 8 pages, 8 figures, 3 tables.-- PACS: 33.55.+b; 33.15.Bh; 33.15.Kr; 31.15.xr | Versión del editor: | http://dx.doi.org/10.1063/1.2826351 | URI: | http://hdl.handle.net/10261/21615 | DOI: | 10.1063/1.2826351 | ISSN: | 0021-9606 |
Aparece en las colecciones: | (IQM) Artículos |
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