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dc.creatorCaputo, Maria Cristina-
dc.creatorPelloni, Stefano-
dc.creatorLazzeretti, Paolo-
dc.date2018-05-03T18:50:33Z-
dc.date2018-05-03T18:50:33Z-
dc.date2015-07-
dc.date2018-04-27T18:51:09Z-
dc.date.accessioned2019-04-29T15:48:36Z-
dc.date.available2019-04-29T15:48:36Z-
dc.date.issued2015-07-
dc.identifierCaputo, Maria Cristina; Pelloni, Stefano; Lazzeretti, Paolo; Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 115; 14; 7-2015; 900-906-
dc.identifier0020-7608-
dc.identifierhttp://hdl.handle.net/11336/44017-
dc.identifierCONICET Digital-
dc.identifierCONICET-
dc.identifier.urihttp://rodna.bn.gov.ar:8080/jspui/handle/bnmm/302633-
dc.descriptionA theoretical procedure has been developed and implemented to calculate the optical rotation of chiral molecules in ordered phase via origin-independent diagonal components K´_{xx}(-ω;ω), K´_{yy}(-ω;ω),K´_{zz}(-ω;ω) of the optical activity tensor and origin-independent components A_{αβγ}(-ω;ω), for α≠β≠γ of the mixed electric dipole-electric quadrupole polarizability. Origin independence was achieved by referring tensors to the principal axis system of the electric dipole dynamic polarizability α_{αβ}(-ω;ω) at the same laser frequency ω. The approach has been applied, allowing for alternative quantum mechanical methods based on different gauges, to estimate near Hartree-Fock values for three chiral molecules, (2R)-N-methyloxaziridine C2NOH5, (2R)-2-methyloxirane (also referred to as propylene oxide) C3OH6, and (Ra )-1,3-dimethylallene C5H8, at two frequencies. The theoretical predictions can be useful for an attempt at measuring correspondent experimental values in crystal phase.-
dc.descriptionFil: Caputo, Maria Cristina. 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. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina-
dc.descriptionFil: Pelloni, Stefano. Universita degli Studi di Modena e Reggio Emilia; Italia-
dc.descriptionFil: Lazzeretti, Paolo. Universita degli Studi di Modena e Reggio Emilia; Italia-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.languageeng-
dc.publisherJohn Wiley & Sons Inc-
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.24930-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/qua.24930-
dc.rightsinfo:eu-repo/semantics/restrictedAccess-
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/-
dc.sourcereponame:CONICET Digital (CONICET)-
dc.sourceinstname:Consejo Nacional de Investigaciones Científicas y Técnicas-
dc.sourceinstacron:CONICET-
dc.subjectOPTICAL ROTATORY POWER TENSOR-
dc.subjectCHIRAL MOLECULES-
dc.subjectELECTRIC DIPOLE POLARIZABILITY-
dc.subjectAstronomía-
dc.subjectCiencias Físicas-
dc.subjectCIENCIAS NATURALES Y EXACTAS-
dc.titleTheoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R a)-1,3-dimethylallene, (2 R)-2-methyloxirane, and (2 R )-N-methyloxaziridine-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.typeinfo:ar-repo/semantics/articulo-
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