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

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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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Detalles Bibliográficos
Autores principales: Caputo, M.C., Pelloni, S., Lazzeretti, P.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00207608_v115_n14_p900_Caputo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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