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
Autor principal: Béccar Varela, M.P
Otros Autores: Ferraro, Marta Beatriz, Rial, D., Morokuma, K.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2003
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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024 7 |2 scopus  |a 2-s2.0-0346460180 
024 7 |2 cas  |a 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 
040 |a Scopus  |b spa  |c AR-BaUEN  |d AR-BaUEN 
100 1 |a Béccar Varela, M.P. 
245 1 0 |a Rationalization of the optical rotatory power of chiral molecules into atomic terms: A study of N2H4 
260 |c 2003 
270 1 0 |m Departamento de Física, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina 
504 |a Pascal, P., (1910) Ann Phys Chim, 19, p. 5 
504 |a Pascal, P., (1912) Ann Phys Chim, 25, p. 289 
504 |a Pascal, P., (1913) Ann Phys Chim, 29, p. 218 
504 |a Denbigh, K.G., (1940) Trans Faraday Soc, 36, p. 936 
504 |a Vogel, A.I., (1948) J Chem Soc, p. 1833 
504 |a Maestro, M., Moccia, R., (1975) Mol Phys, 29, p. 81 
504 |a Bader, R.F.W., Keith, T.A., Gough, K.M., Laidig, K.E., (1992) Mol Phys, 75, p. 1167 
504 |a Bader, R.F.W., (1970) An Introduction to the Electronic Structure of Atoms and Molecules, , Clarke, Toronto 
504 |a Caputo, M.C., Ferraro, M.B., (1999) J Chem Phys (1999), 110, p. 10706 
504 |a Ferraro, M.B., Caputo, M.C., Lazzeretti, P., (1998) J Chem Phys, 109, p. 2987 
504 |a Zitto, M.E., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2000) Chem Phys, 259, p. 1 
504 |a Lazzeretti, P., Caputo, M.C., Ferraro, M.B., (1999) Chem Phys, 246, p. 75 
504 |a Ligabue, A., Lazzeretti, P., Ferraro, M.B., Béccar Varela, M.P., (2002) J Chem Phys, 116, p. 6427 
504 |a Lazzeretti, P., (1987) Adv Chem Phys, 75, p. 507 
504 |a Lazzeretti, P., Zanasi, R., (1987) J Chem Phys, 87, p. 472 
504 |a Barron, L.D., (1982) Molecular Light Scattering and Optical Activity, , Cambridge University Press, Cambridge 
504 |a Epstein, S.T., (1974) The Variation Method in Quantum Chemistry, , Academic, New York 
504 |a London, F., (1937) J Phys Radium, 8, p. 397 
504 |a Hansen, A.E., Bouman, T.D., (1985) J Chem Phys, 82, p. 5035 
504 |a Helgaker, T., Jensen, A.J., Jørgensen, P., (2001) DALTON: An Electronic Structure Program, Release 1.2 
504 |a Rosenfeld, L., (1928) Z Phys, 52, p. 161 
504 |a Kirwood, J.G., (1937) J Chem Phys, 5, p. 479 
504 |a Moffit, W., (1956) J Chem Phys, 25, p. 467 
504 |a Zitto, M.E., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2001) J Chem Phys, 114, p. 4053 
504 |a Schmidth, M.W., Baldrige, K.K., Boatz, J.A., (1993) J Comput Chem, 14, p. 1347 
504 |a Lide, D.R., (1999) Handbook of Chemistry and Physics, , CRC, New York 
504 |a Chang, C., Patzer, A.B.C., Sedlmayr, E., Sülze, D., (2002) J Mol Struct (THEOCHEM), 594, p. 71 
504 |a Lazzeretti, P., Zanasi, R., (1986) J Chem Phys, 84, p. 3916 
504 |a Lazzeretti, P., Zanasi, R., (1986) J Chem Phys, 85, p. 5932 
504 |a Lazzeretti, P., Zanasi, R., Fowler, P., (1988) J Chem Phys, 88, p. 272 
504 |a Lazzeretti, P., Malagoli, M., Zanasi, R., (1991) J Chem Phys, 94, p. 448 
504 |a Lazzeretti, P., Malagoli, M., Zanasi, R., (1991) Technical Report on Project "Sistemi Informatici e Calcolo Paralelo", , Research report 1/67. CNR, Rome 
506 |2 openaire  |e Política editorial 
520 3 |a 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.  |l eng 
593 |a Departamento de Física, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina 
593 |a Departamento de Matemática, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina 
690 1 0 |a ATOMIC CONTRIBUTIONS 
690 1 0 |a CHIRALITY 
690 1 0 |a ROTATORY POWER 
690 1 0 |a HYDRAZINE 
690 1 0 |a HYDROGEN 
690 1 0 |a NITROGEN 
690 1 0 |a ATOM 
690 1 0 |a CHIRALITY 
690 1 0 |a CONFERENCE PAPER 
690 1 0 |a ELECTRICITY 
690 1 0 |a ELECTRODE 
690 1 0 |a MAGNETISM 
690 1 0 |a MOLECULE 
690 1 0 |a NORMAL DISTRIBUTION 
690 1 0 |a OPTICAL ROTATION 
700 1 |a Ferraro, Marta Beatriz 
700 1 |a Rial, D. 
700 1 |a Morokuma, K. 
773 0 |d 2003  |g v. 110  |h pp. 428-433  |k n. 6  |p Theor. Chem. Acc.  |x 1432881X  |w (AR-BaUEN)CENRE-7026  |t Theoretical Chemistry Accounts 
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856 4 0 |u https://doi.org/10.1007/s00214-003-0498-3  |x doi  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_1432881X_v110_n6_p428_BeccarVarela  |x handle  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v110_n6_p428_BeccarVarela  |x registro  |y Registro en la Biblioteca Digital 
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963 |a VARI 

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