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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todo:paper_00207608_v115_n14_p900_Caputo2023-10-03T14:18:44Z 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 Caputo, M.C. Pelloni, S. Lazzeretti, P. 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 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. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00207608_v115_n14_p900_Caputo |
| institution |
Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Caputo, M.C. Pelloni, S. Lazzeretti, P. 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 |
| topic_facet |
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 |
| description |
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. |
| format |
JOUR |
| author |
Caputo, M.C. Pelloni, S. Lazzeretti, P. |
| author_facet |
Caputo, M.C. Pelloni, S. Lazzeretti, P. |
| author_sort |
Caputo, M.C. |
| title |
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 |
| title_short |
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 |
| title_full |
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 |
| title_fullStr |
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 |
| title_full_unstemmed |
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 |
| title_sort |
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 |
| url |
http://hdl.handle.net/20.500.12110/paper_00207608_v115_n14_p900_Caputo |
| work_keys_str_mv |
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