Artículo
On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide
Fecha de publicación:
09/2014
Editorial:
Taylor & Francis
Revista:
Molecular Physics
ISSN:
0026-8976
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The chirality of molecules expresses itself, for example, in the fact that a solution of a chiral molecule rotates the plane of linear polarised light. The underlying molecular property is the optical rotatory power (ORP) tensor, which according to time-dependent perturbation theory can be calculated as mixed linear response functions of the electric and magnetic dipole moment operators. Applying a canonical transformation of the Hamiltonian, which reformulates the magnetic dipole moment operator in terms of the operator for the torque acting on the electrons, the ORP of a molecule can be partitioned into atomic and group contributions. In the present work, we investigate the transferability of such individual contributions in a series of small, chiral molecules: hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide. The isotropic atomic or group contributions have been evaluated for the hydrogen, oxygen and carbon atoms as well as for the methyl group at the level of time-dependent density functional theory with the B3LYP exchange-correlation functional employing a large Gaussian basis set. We find that the atomic or group contributions are not transferable among these three molecules.
Palabras clave:
Chirality
,
Optical Rotatory Power
,
Atomic Contributions
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Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Citación
Sánchez, Marina; Alkorta, Ibon; Elguero, José; Ferraro, Marta Beatriz; Sauer, Stephan P. A.; On the transferability of atomic contributions to the optical rotatory power of hydrogen
peroxide, methyl hydroperoxide and dimethyl peroxide; Taylor & Francis; Molecular Physics; 112; 12; 9-2014; 1624-1632
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