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Abstract:

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.

Registro:

Documento: Artículo
Título:Rationalization of the optical rotatory power of chiral molecules into atomic terms: A study of N2H4
Autor:Béccar Varela, M.P.; Ferraro, M.B.; Rial, D.; Morokuma, K.
Filiación:Departamento de Física, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina
Departamento de Matemática, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina
Palabras clave:Atomic contributions; Chirality; Rotatory power; hydrazine; hydrogen; nitrogen; atom; chirality; conference paper; electricity; electrode; magnetism; molecule; normal distribution; optical rotation
Año:2003
Volumen:110
Número:6
Página de inicio:428
Página de fin:433
DOI: http://dx.doi.org/10.1007/s00214-003-0498-3
Título revista:Theoretical Chemistry Accounts
Título revista abreviado:Theor. Chem. Acc.
ISSN:1432881X
CAS:hydrazine, 10217-52-4, 13775-80-9, 18500-32-8, 302-01-2, 7803-57-8; hydrogen, 12385-13-6, 1333-74-0; nitrogen, 7727-37-9
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v110_n6_p428_BeccarVarela

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Citas:

---------- APA ----------
Béccar Varela, M.P., Ferraro, M.B., Rial, D. & Morokuma, K. (2003) . Rationalization of the optical rotatory power of chiral molecules into atomic terms: A study of N2H4. Theoretical Chemistry Accounts, 110(6), 428-433.
http://dx.doi.org/10.1007/s00214-003-0498-3
---------- CHICAGO ----------
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" . Theoretical Chemistry Accounts 110, no. 6 (2003) : 428-433.
http://dx.doi.org/10.1007/s00214-003-0498-3
---------- MLA ----------
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" . Theoretical Chemistry Accounts, vol. 110, no. 6, 2003, pp. 428-433.
http://dx.doi.org/10.1007/s00214-003-0498-3
---------- VANCOUVER ----------
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. Theor. Chem. Acc. 2003;110(6):428-433.
http://dx.doi.org/10.1007/s00214-003-0498-3