Combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement? (Articolo in rivista)

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Label
  • Combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement? (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.2404661 (literal)
Alternative label
  • Jansìk, B.; Rizzo, A.; Frediani, L.; Ruud, K.; Coriani, S. (2006)
    Combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement?
    in The Journal of chemical physics; AIP PRESS, AMERICAN INSTITUTE OF PHYSICS, WOODBURY, NY 11797-2999 (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Jansìk, B.; Rizzo, A.; Frediani, L.; Ruud, K.; Coriani, S. (literal)
Pagina inizio
  • 234105 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://jcp.aip.org/resource/1/jcpsa6/v125/i6/p064113_s1 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 125 (literal)
Rivista
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  • 9 (literal)
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  • 23 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Via G. Moruzzi 1, Loc. S. Cataldo, I-56124 Pisa, Italy Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway Dipartimento di Scienze Chimiche, Università degli Studi di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy (literal)
Titolo
  • Combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement? (literal)
Abstract
  • The magnetic-field-induced axial birefringence (magnetochirality) of five closed-shell chiral molecules (three substituted oxiranes, carvone, and limonene) is studied at the density functional theory level using Becke’s 3-parameter Lee-Yang-Parr functional and frequency-dependent quadratic response theory. The influence of the environment and the conformational distribution on the property is also studied. The environment effects are described by the polarizable continuum model in its integral-equation formulation. The effect of the conformational distribution is investigated by performing calculations on several conformers—for carvone and limonene— followed by Boltzmann averaging. The calculated values for the magnetochiral birefringence are compared to previous ab initio results and experimental data where available. The refined model presented here brings the ab initio values closer to experiment. Still, disagreements remain in some cases and it appears difficult to resolve these discrepancies. (literal)
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