Artículo

Sánchez, M.; Ferraro, M.B.; Alkorta, I.; Elguero, J.; Sauer, S.P.A. "Atomic partition of the optical rotatory power of methylhydroperoxide" (2008) Journal of Chemical Physics. 128(6)
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Abstract:

We applied a methodology capable of resolving the optical rotatory power into atomic contributions. The individual atomic contributions to the optical rotatory power and molecular chirality of the methylhydroperoxide are obtained via a canonical transformation of the Hamiltonian by which the electric dipolar moment operator is transformed to the acceleration gauge formalism and the magnetic dipolar moment operator to the torque formalism. The gross atomic isotropic contributions have been evaluated for the carbon, the nonequivalent oxygen, and the nonequivalent hydrogen atoms of methylhydroperoxide, employing a very large Gaussian basis set which is close to the Hartree-Fock limit. © 2008 American Institute of Physics.

Registro:

Documento: Artículo
Título:Atomic partition of the optical rotatory power of methylhydroperoxide
Autor:Sánchez, M.; Ferraro, M.B.; Alkorta, I.; Elguero, J.; Sauer, S.P.A.
Filiación:Departamento de Física, Universidad Nacional Del Nordeste, Av. Libertad 5500, W 3404 AAS-Corrientes, Argentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina
Instituto de Química Médica (CSIC), Juan de la Cierva 3, E-28006 Madrid, Spain
Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
Palabras clave:Chirality; Electric dipole moments; Gaussian distribution; Hamiltonians; Magnetic moments; Set theory; Acceleration gauge formalism; Methylhydroperoxide; Optical rotatory power; Optical rotation; hydrogen peroxide; article; chemical model; chemistry; magnetism; optical rotation; quantum theory; Hydrogen Peroxide; Magnetics; Models, Chemical; Optical Rotation; Quantum Theory
Año:2008
Volumen:128
Número:6
DOI: http://dx.doi.org/10.1063/1.2826351
Handle:http://hdl.handle.net/20.500.12110/paper_00219606_v128_n6_p_Sanchez
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
CAS:hydrogen peroxide, 7722-84-1; Hydrogen Peroxide, 7722-84-1
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v128_n6_p_Sanchez.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v128_n6_p_Sanchez

Referencias:

  • March, J., Smith, M.B., (2001), March's Advanced Organic Chemistry, 5th ed. (Wiley, New York); Goldsmith, M.R., Jayasuriya, N., Beratan, D.N., Wipf, P., (2003) J. Am. Chem. Soc., 125, p. 15696. , JACSAT 0002-7863 10.1021/ja0376893
  • Zborowski, K., Alkorta, I., Elguero, J., (2006) J. Phys. Chem. A, 110, p. 7247. , JPCAFH 1089-5639 10.1021/jp060791c
  • Alkorta, I., Picazo, O., Elguero, J., (2006) J. Phys. Chem. A, 110, p. 2259. , JPCAFH 1089-5639 10.1021/jp056886g
  • Mennucci, B., Tomasi, J., Cammi, R., Cheeseman, J.R., Frisch, M.J., Devlin, F.J., Gabriel, S., Stephens, P.J., (2002) J. Phys. Chem. A, 106, p. 6102. , JPCAFH 1089-5639 10.1021/jp020124t
  • Zborowski, K., Proniewicz, L.M., Alkorta, L., Elguero, J., (2005) Chem. Phys. Lett., 409, p. 163. , CHPLBC 0009-2614 10.1016/j.cplett.2005.05.004
  • Stephens, P.J., Devlin, F.J., Cheeseman, J.R., Frisch, M.J., Mennucci, B., Tomasi, J., (2000) Tetrahedron: Asymmetry, 11, p. 2443. , TASYE3 0957-4166 10.1016/S0957-4166(00)00178-6
  • Pascal, P., (1910) Ann. Chim. Phys., 19, p. 5. , ACPHAA 0365-1444
  • Pascal, P., (1912) Ann. Chim. Phys., 25, p. 289. , ACPHAA 0365-1444
  • Pascal, P., (1913) Ann. Chim. Phys., 29, p. 218. , ACPHAA 0365-1444
  • Denbigh, K.G., (1940) Trans. Faraday Soc., 36, p. 936. , TFSOA4 0014-7672 10.1039/tf9403600936
  • Vogel, A.I., J. Chem. Soc., 1948, p. 1833. , JCSOA9 0368-1769
  • Bader, R.F.W., Keith, T.A., Gough, K.M., Laidig, K.E., (1992) Mol. Phys., 75, p. 1167. , MOPHAM 0026-8976 10.1080/00268979200100901
  • Bader, R.F.W., (1970), An Introduction to the Electronic Structure of Atoms and Molecules (Clarke, Toronto); Kondru, R.K., Wipf, P., Beratan, D.N., (1998) Science, 282, p. 2247. , SCIEAS 0036-8075 10.1126/science.282.5397.2247
  • Kondru, R.K., Wipf, P., Beratan, D.N., (1999) J. Phys. Chem. A, 103, p. 6603. , JPCAFH 1089-5639 10.1021/jp990697e
  • Ligabue, A., Lazzeretti, P., Varela, M.P.B., Ferraro, M.B., (2002) J. Chem. Phys., 116, p. 6427. , JCPSA6 0021-9606 10.1063/1.1461816
  • Varela, M.P.B., Ferraro, M.B., Rial, D., (2003) Theor. Chem. Acc., 110, p. 428. , TCACFW 1432-881X 10.1007/s00214-003-0498-3
  • Lazzeretti, P., Malagoli, M., Zanasi, R., (1991), Rome, Italy, Research Report No. 1/67 CNR, (unpublished); Jacob, D.J., Wofsy, S.C., (1990) J. Geophys. Res., [Atmos.], 95, p. 16737. , JGREA2 0148-0227 10.1029/JD095iD10p16737
  • Hewitt, C.N., Kok, G.L., (1991) J. Atmos. Chem., 12, p. 181. , JATCE2 0167-7764 10.1007/BF00115779
  • Frey, M.M., Stewart, R.W., McConnell, J.R., Bales, R.C., (2005) J. Geophys. Res., 110, p. 23301. , JGREA2 0148-0227 10.1029/2005JD006110
  • Bouet, C., Szczap, F., Leriche, M., Benassi, A., (2006) Geophys. Res. Lett., 33, p. 01818. , GPRLAJ 0094-8276 10.1029/2005GL024727
  • Olson, J.R., Crawford, J.H., Chen, G., Brune, W.H., Faloona, I.C., Tan, D., Harder, H., Martinez, M., (2006) J. Geophys. Res., 111, p. 10301. , JGREA2 0148-0227 10.1029/2005JD006617
  • Requena-Torres, M.A., Martin-Pintado, J., Rodriguez-Franco, A., Martin, S., Rodriguez-Fernandez, N.J., De Vicente, P., (2006) Astron. Astrophys., 455, p. 971. , AAEJAF 0004-6361 10.1051/0004-6361:20065190
  • Alkorta, I., Elguero, J., (2002) J. Chem. Phys., 117, p. 6463. , JCPSA6 0021-9606 10.1063/1.1504710
  • Tonmunphean, S., Parasuk, V., Karpfen, A., (2002) J. Phys. Chem. A, 106, p. 438. , JPCAFH 1089-5639 10.1021/jp013488e
  • Watts, J.D., Francisco, J.S., (2006) J. Chem. Phys., 125, p. 104301. , JCPSA6 0021-9606 10.1063/1.2338039
  • Du, D.M., Zhou, Z.Y., (2006) Int. J. Quantum Chem., 106, p. 935. , IJQCB2 0020-7608 10.1002/qua.20790
  • Lazzeretti, P., (1987) Adv. Chem. Phys., 75, p. 507. , ADCPAA 0065-2385 10.1002/9780470141243.ch8
  • Barron, L.D., (1982), Molecular Light Scattering and Optical Activity (Cambridge University Press, Cambridge); Lazzeretti, P., (2003), 3, p. 53. , in Handbook of Molecular Physics and Quantum Chemistry, edited by S. Wilson (Wiley, New York), Vol., Pt.,; Lazzeretti, P., Zanasi, R., (1987) J. Chem. Phys., 87, p. 472. , JCPSA6 0021-9606 10.1063/1.453593
  • Epstein, S.T., (1974), The Variation Method in Quantum Chemistry (Academic Press, New York); London, F., (1937) J. Phys. Radium, 8, p. 397. , JPRAAJ 0368-3842 10.1051/jphysrad:01937008010039700
  • Hansen, A.E., Bouman, T.D., (1985) J. Chem. Phys., 82, p. 5035. , JCPSA6 0021-9606 10.1063/1.448625
  • Helgaker, T., Ruud, K., Bak, K.L., Jørgensen, P., Olsen, J., (1994) Faraday Discuss., 99, p. 165. , FDISE6 0301-7249 10.1039/fd9949900165
  • Angeli, C., Bak, K.L., Bakken, V., (2005), DALTON, a molecular electronic structure program; Rosenfeld, L., (1928) Z. Phys., 52, p. 161. , ZEPYAA 0044-3328
  • Kirwood, J.G., (1937) J. Chem. Phys., 5, p. 479. , JCPSA6 0021-9606 10.1063/1.1750060
  • Moffit, W., (1956) J. Chem. Phys., 25, p. 467. , JCPSA6 0021-9606 10.1063/1.1742946
  • Zitto, M.E., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2001) J. Chem. Phys., 114, p. 4053. , JCPSA6 0021-9606 10.1063/1.1343902
  • Møller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618. , PHRVAO 0031-899X 10.1103/PhysRev.46.618
  • Frisch, M.J., Pople, J.A., Binkley, J.S., (1984) J. Chem. Phys., 80, p. 3265. , JCPSA6 0021-9606 10.1063/1.447079
  • Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2003), GAUSSIAN-03, Gaussian, Inc., Wallingford, CT; Woon, D.E., Dunning, J.T.H., (1995) J. Chem. Phys., 103, p. 4572. , JCPSA6 0021-9606 10.1063/1.470645
  • Van Duijneveldt, F.B., (1971), IBM Research Report No. RJ 945, (unpublished); Nielsen, E.S., Jørgensen, P., Oddershede, J., (1980) J. Chem. Phys., 73, p. 6238. , JCPSA6 0021-9606 10.1063/1.440119
  • Sauer, S.P.A., Diercksen, G.H.F., Oddershede, J., (1991) Int. J. Quantum Chem., 39, p. 667. , IJQCB2 0020-7608 10.1002/qua.560390504
  • Sauer, S.P.A., Oddershede, J., (1994) Int. J. Quantum Chem., 50, p. 317. , IJQCB2 0020-7608 10.1002/qua.560500502
  • Packer, M.J., Sauer, S.P.A., Oddershede, J., (1994) J. Chem. Phys., 100, p. 8969. , JCPSA6 0021-9606 10.1063/1.466701
  • Sauer, S.P.A., (1997) J. Phys. B, 30, p. 3773. , JPAPEH 0953-4075 10.1088/0953-4075/30/17/007
  • Christiansen, O., Koch, H., Jørgensen, P., (1995) Chem. Phys. Lett., 243, p. 409. , CHPLBC 0009-2614 10.1016/0009-2614(95)00841-Q
  • Christiansen, O., Jørgensen, P., Hättig, C., (1998) Int. J. Quantum Chem., 68, p. 1. , IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0. CO;2-Z
  • Christiansen, O., Halkier, A., Koch, H., Jørgensen, P., Helgaker, T., (1998) J. Chem. Phys., 108, p. 2801. , JCPSA6 0021-9606 10.1063/1.475671
  • Koch, H., Jørgensen, P., (1990) J. Chem. Phys., 93, p. 3333. , JCPSA6 0021-9606 10.1063/1.458814
  • Becke, A.D., (1988) Phys. Rev. A, 38, p. 3098. , PLRAAN 1050-2947 10.1103/PhysRevA.38.3098
  • Lee, C.T., Yang, W.T., Parr, R.G., (1988) Phys. Rev. B, 37, p. 785. , PRBMDO 0163-1829 10.1103/PhysRevB.37.785
  • Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648. , JCPSA6 0021-9606 10.1063/1.464913
  • Helgaker, T., Wilson, P.J., Amos, R.D., Handy, N.C., (2000) J. Chem. Phys., 113, p. 2983. , JCPSA6 0021-9606 10.1063/1.1287056
  • Ruud, K., Helgaker, T., (2002) Chem. Phys. Lett., 352, p. 533. , CHPLBC 0009-2614 10.1016/S0009-2614(01)01492-0
  • Sanchez, M., Provasi, P.F., Aucar, G.A., Sauer, S.P.A., (2005) Adv. Quantum Chem., 48, p. 161. , AQCHA9 0065-3276 10.1016/S0065-3276(05)48012-0
  • Roos, B.O., (1987), Ab Initio Methods in Quantum Chemistry-II. Advances in Chemical Physics (Wiley, Chichester); Ligabue, A., Sauer, S.P.A., Lazzeretti, P., (2007) J. Chem. Phys., 126, p. 154111. , JCPSA6 0021-9606 10.1063/1.2721536
  • Ligabue, A., Sauer, S.P.A., Lazzeretti, P., (2003) J. Chem. Phys., 118, p. 6830. , JCPSA6 0021-9606 10.1063/1.1557918
  • Dalskov, E.K., Sauer, S.P.A., (1998) J. Phys. Chem. A, 102, p. 5269. , JPCAFH 1089-5639 10.1021/jp980436
  • Paidarová, I., Sauer, S.P.A., (2005) Adv. Quantum Chem., 48, p. 185. , AQCHA9 0065-3276 10.1016/S0065-3276(05)48013-2
  • Sauer, S.P.A., Paidarová, I., (2007) Comput. Lett., 3, p. 399. , ZZZZZZ 1574-0404

Citas:

---------- APA ----------
Sánchez, M., Ferraro, M.B., Alkorta, I., Elguero, J. & Sauer, S.P.A. (2008) . Atomic partition of the optical rotatory power of methylhydroperoxide. Journal of Chemical Physics, 128(6).
http://dx.doi.org/10.1063/1.2826351
---------- CHICAGO ----------
Sánchez, M., Ferraro, M.B., Alkorta, I., Elguero, J., Sauer, S.P.A. "Atomic partition of the optical rotatory power of methylhydroperoxide" . Journal of Chemical Physics 128, no. 6 (2008).
http://dx.doi.org/10.1063/1.2826351
---------- MLA ----------
Sánchez, M., Ferraro, M.B., Alkorta, I., Elguero, J., Sauer, S.P.A. "Atomic partition of the optical rotatory power of methylhydroperoxide" . Journal of Chemical Physics, vol. 128, no. 6, 2008.
http://dx.doi.org/10.1063/1.2826351
---------- VANCOUVER ----------
Sánchez, M., Ferraro, M.B., Alkorta, I., Elguero, J., Sauer, S.P.A. Atomic partition of the optical rotatory power of methylhydroperoxide. J Chem Phys. 2008;128(6).
http://dx.doi.org/10.1063/1.2826351