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Abstract:

A theoretical procedure has been developed and implemented to calculate the optical rotation of chiral molecules in ordered phase via origin-independent diagonal components κ′xx(-ω;ω), κ′yy(-ω;ω), κzz′(-ω;ω) of the optical activity tensor and origin-independent components Aα,βγ(-ω;ω), for α≠β≠γ, of the mixed electric dipole-electric quadrupole polarizability. Origin independence was achieved by referring these tensors to the principal axis system of the electric dipole dynamic polarizability ααβ(-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. © 2015 Wiley Periodicals, Inc.

Registro:

Documento: Artículo
Título:Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (Ra)-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine
Autor:Caputo, M.C.; Pelloni, S.; Lazzeretti, P.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales and IFIBA, Ciudad Universitaria, Pab. I, Buenos Aires, 1428, Argentina
Dipartimento di Scienze Chimiche e Geologiche, Università Degli Studi di Modena e Reggio Emilia, Via G. Campi 183, Modena, 41124, Italy
Palabras clave:chiral discrimination in ordered media; electric dipole-electric quadrupole polarizability; measurable tensor components; optical rotation; optical rotatory power; Molecules; Optical rotation; Polarization; Propylene; Quantum theory; Tensors; Chiral discrimination; Computational studies; Electric quadrupoles; Independent components; Optical rotatory power; Principal axis systems; Quantum mechanical method; Tensor components; Stereochemistry
Año:2015
Volumen:115
Número:14
Página de inicio:900
Página de fin:906
DOI: http://dx.doi.org/10.1002/qua.24930
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
CODEN:IJQCB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v115_n14_p900_Caputo

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Citas:

---------- APA ----------
Caputo, M.C., Pelloni, S. & Lazzeretti, P. (2015) . Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (Ra)-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine. International Journal of Quantum Chemistry, 115(14), 900-906.
http://dx.doi.org/10.1002/qua.24930
---------- CHICAGO ----------
Caputo, M.C., Pelloni, S., Lazzeretti, P. "Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (Ra)-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine" . International Journal of Quantum Chemistry 115, no. 14 (2015) : 900-906.
http://dx.doi.org/10.1002/qua.24930
---------- MLA ----------
Caputo, M.C., Pelloni, S., Lazzeretti, P. "Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (Ra)-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine" . International Journal of Quantum Chemistry, vol. 115, no. 14, 2015, pp. 900-906.
http://dx.doi.org/10.1002/qua.24930
---------- VANCOUVER ----------
Caputo, M.C., Pelloni, S., Lazzeretti, P. Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (Ra)-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine. Int J Quantum Chem. 2015;115(14):900-906.
http://dx.doi.org/10.1002/qua.24930