Rationalization of the optical rotatory power of chiral molecules into atomic terms: A study of N2H4

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We applied a strategy to assign the individual contributions that atoms make to the optical rotation angle and, more generally, to the molecular chirality. The method resolves the optical rotatory power tensor into atomic contributions employing the formalism of the acceleration gauge for the electr...

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Detalles Bibliográficos
Autores principales: Béccar Varela, M.P., Ferraro, M.B., Rial, D., Morokuma, K.
Formato: JOUR
Materias:
Atomic contributions
Chirality
Rotatory power
hydrazine
hydrogen
nitrogen
atom
chirality
conference paper
electricity
electrode
magnetism
molecule
normal distribution
optical rotation
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_1432881X_v110_n6_p428_BeccarVarela
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_1432881X_v110_n6_p428_BeccarVarela
record_format dspace
spelling todo:paper_1432881X_v110_n6_p428_BeccarVarela2023-10-03T16:14:02Z Rationalization of the optical rotatory power of chiral molecules into atomic terms: A study of N2H4 Béccar Varela, M.P. Ferraro, M.B. Rial, D. Morokuma, K. Atomic contributions Chirality Rotatory power hydrazine hydrogen nitrogen atom chirality conference paper electricity electrode magnetism molecule normal distribution optical rotation We applied a strategy to assign the individual contributions that atoms make to the optical rotation angle and, more generally, to the molecular chirality. The method resolves the optical rotatory power tensor into atomic contributions employing the formalism of the acceleration gauge for the electric dipole and the torque formalism for the magnetic dipolar moment. The gross atomic isotropic contributions have been evaluated for nitrogen and hydrogen in hydrazine, employing Gaussian basis sets of very good quality, in order to achieve the Hartree-Fock limit. Fil:Béccar Varela, M.P. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Rial, D. 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_1432881X_v110_n6_p428_BeccarVarela
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Atomic contributions
Chirality
Rotatory power
hydrazine
hydrogen
nitrogen
atom
chirality
conference paper
electricity
electrode
magnetism
molecule
normal distribution
optical rotation
spellingShingle Atomic contributions
Chirality
Rotatory power
hydrazine
hydrogen
nitrogen
atom
chirality
conference paper
electricity
electrode
magnetism
molecule
normal distribution
optical rotation
Béccar Varela, M.P.
Ferraro, M.B.
Rial, D.
Morokuma, K.
Rationalization of the optical rotatory power of chiral molecules into atomic terms: A study of N2H4
topic_facet Atomic contributions
Chirality
Rotatory power
hydrazine
hydrogen
nitrogen
atom
chirality
conference paper
electricity
electrode
magnetism
molecule
normal distribution
optical rotation
description We applied a strategy to assign the individual contributions that atoms make to the optical rotation angle and, more generally, to the molecular chirality. The method resolves the optical rotatory power tensor into atomic contributions employing the formalism of the acceleration gauge for the electric dipole and the torque formalism for the magnetic dipolar moment. The gross atomic isotropic contributions have been evaluated for nitrogen and hydrogen in hydrazine, employing Gaussian basis sets of very good quality, in order to achieve the Hartree-Fock limit.
format JOUR
author Béccar Varela, M.P.
Ferraro, M.B.
Rial, D.
Morokuma, K.
author_facet Béccar Varela, M.P.
Ferraro, M.B.
Rial, D.
Morokuma, K.
author_sort Béccar Varela, M.P.
title Rationalization of the optical rotatory power of chiral molecules into atomic terms: A study of N2H4
title_short Rationalization of the optical rotatory power of chiral molecules into atomic terms: A study of N2H4
title_full Rationalization of the optical rotatory power of chiral molecules into atomic terms: A study of N2H4
title_fullStr Rationalization of the optical rotatory power of chiral molecules into atomic terms: A study of N2H4
title_full_unstemmed Rationalization of the optical rotatory power of chiral molecules into atomic terms: A study of N2H4
title_sort rationalization of the optical rotatory power of chiral molecules into atomic terms: a study of n2h4
url http://hdl.handle.net/20.500.12110/paper_1432881X_v110_n6_p428_BeccarVarela
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AT ferraromb rationalizationoftheopticalrotatorypowerofchiralmoleculesintoatomictermsastudyofn2h4
AT riald rationalizationoftheopticalrotatorypowerofchiralmoleculesintoatomictermsastudyofn2h4
AT morokumak rationalizationoftheopticalrotatorypowerofchiralmoleculesintoatomictermsastudyofn2h4
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