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 |
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Authors: | Maria C Caputo Stefano Pelloni Paolo Lazzeretti |
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Institution: | 1. Departamento de Física, Facultad de Ciencias Exactas y Naturales and IFIBA, CONICET, Universidad de Buenos Aires, Ciudad Universitaria, Argentina;2. Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Modena e Reggio Emilia, Modena, Italy |
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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 , of the optical activity tensor and origin‐independent components , for , 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 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 ( )‐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. |
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Keywords: | chiral discrimination in ordered media optical rotation optical rotatory power electric dipole‐electric quadrupole polarizability measurable tensor components |
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