Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (R<inf>a</inf>)-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine
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...
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2015
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v115_n14_p900_Caputo http://hdl.handle.net/20.500.12110/paper_00207608_v115_n14_p900_Caputo |
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| Sumario: | 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 C<inf>2</inf>NOH<inf>5</inf>, (2R)-2-methyloxirane (also referred to as propylene oxide) C<inf>3</inf>OH<inf>6</inf>, and (Ra)-1,3-dimethylallene C<inf>5</inf>H<inf>8</inf>, at two frequencies. The theoretical predictions can be useful for an attempt at measuring correspondent experimental values in crystal phase. © 2015 Wiley Periodicals, Inc. |
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