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dc.contributor.author
Sánchez, Marina
dc.contributor.author
Alkorta, Ibon
dc.contributor.author
Elguero, José
dc.contributor.author
Ferraro, Marta Beatriz
dc.contributor.author
Sauer, Stephan P. A.
dc.date.available
2017-06-12T19:57:15Z
dc.date.issued
2014-09
dc.identifier.citation
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
dc.identifier.issn
0026-8976
dc.identifier.uri
http://hdl.handle.net/11336/18021
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Taylor & Francis
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Chirality
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Optical Rotatory Power
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Atomic Contributions
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
On the transferability of atomic contributions to the optical rotatory power of hydrogen
peroxide, methyl hydroperoxide and dimethyl peroxide
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-06-12T18:04:46Z
dc.journal.volume
112
dc.journal.number
12
dc.journal.pagination
1624-1632
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
dc.description.fil
Fil: Sánchez, Marina. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; España
dc.description.fil
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; España
dc.description.fil
Fil: Elguero, José. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; España
dc.description.fil
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca
dc.journal.title
Molecular Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1080/00268976.2013.851420
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.tandfonline.com/doi/full/10.1080/00268976.2013.851420
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