Artículo
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
Fecha de publicación:
07/2015
Editorial:
John Wiley & Sons Inc
Revista:
International Journal of Quantum Chemistry
ISSN:
0020-7608
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
A 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.
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Citación
Caputo, 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
Compartir
Altmétricas