Artículos de revistas
Solvent Effects On The Electronic Absorption Spectrum And Evaluation Of Nonlinear Optical (nlo) Properties Of [co2{μ-η2- (c6h5)cc(c6h4no2)}(co)6]
Registro en:
International Journal Of Quantum Chemistry. John Wiley & Sons Inc, New York, Ny, United States, v. 80, n. 04/05/15, p. 1055 - 1061, 2000.
207608
2-s2.0-0034319882
Autor
Martin G.M.B.
Vargas M.D.
Da Cunha C.J.
Da Motta Neto J.D.
Institución
Resumen
We report semiempirical INDO/S calculations of the nonlinear optical (NLO) properties of the [Co2{μ-η2- (C6H5)CC(C6H4NO2)}(CO)6] complex, as part of a project to evaluate the prospective use of this system as an NLO device. The geometry was obtained from X-ray diffraction, and the experimental ultraviolet (UV)-visible spectrum was compared with the calculated (INDOS+SCRF) electronic spectrum. The frequency-dependent first hyperpolarizabilities βvec(-2ω; ω, ω) (second harmonic generation) were calculated using time-dependent Hartree-Fock (TDHF) theory, with the reference state evaluated at self-consistent field (SCF) level with the INDO/1 approximation. 80 04/05/15 1055 1061 Shelton, D.P., Rice, J.E., (1994) Chem Rev, 94 (1), pp. 3-29 Burland, D.M., Miller, R.D., Walsh, C.A., (1994) Chem Rev, 94 (1), pp. 31-75 Zyss, J., Ledoux, I., (1994) Chem Rev, 94 (1), pp. 77-105 Kanis, D.R., Ratner, M.A., Marks, T.J., (1994) Chem Rev, 94 (1), pp. 195-242 Brédas, J.L., Adant, C., Tackx, P., Persoons, A., (1994) Chem Rev, 94 (1), pp. 243-278 Yakimanski, A.V., Kolb, U., Matveeva, G.N., Voigt-Martin, I.G., Tenkovtsev, A.V., (1997) Acta Cryst A, 53, pp. 603-614 Bartlett, R.J., Sekino, H., Nonlinear optical materials: Theory and modeling (1996) ACS Symposium Series No. 628, 628, pp. 23-57. , Kama, S. P. Yeates, A. T., Eds. ACS: Washington, DC Sekino, H., Bartlett, R.J., (1993) J Chem Phys, 98 (4), pp. 3022-3037 Yu, J., Zerner, M.C., (1994) J Chem Phys, 100 (10), pp. 7487-7494 Kanis, D.R., Ratner, M.A., Marks, T.J., Zerner, M.C., (1991) Chem Mater, 3, p. 19 Calabrese, J.C., Cheng, L.-T., Green, J.C., Marder, S.R., Tam, W., (1991) J Am Chem Soc, 113 (19), pp. 7227-7232 Larsson, P.-E., Kristensen, L.M., Mikkelsen, K.V., (1999) Int J Quantum Chem, 75 (4-5), pp. 449-456 Champagne, B., Perpète, E.A., (1999) Int J Quantum Chem, 75 (4-5), pp. 441-447 Martin, G.M.B., Vargas, M.D., Vencato, I., Cunha, C.J., to appearPople, J.A., Beveridge, D.L., Dobosh, P.A., (1967) J Chem Phys, 47 (6), pp. 2026-2033 Bacon, A.D., Zerner, M.C., (1979) Theoret Chim Acta (Berlin), 53, p. 21 Ridley, J.E., Zerner, M.C., (1973) Theoret Chim Acta (Berlin), 32, pp. 111-134 Zerner, M.C., Loew, G.H., Kirchner, R.F., Mueller-Westerhoff, U.T., (1980) J Am Chem Soc, 102 (2), pp. 589-599 Anderson, W.P., Edwards, W.D., Zerner, M.C., (1986) Inorg Chem, 25 (16), pp. 2728-2732 Anderson, W.P., Cundari, T.R., Drago, R.S., Zerner, M.C., (1990) Inorg Chem, 29 (1), pp. 1-3 Anderson, W.P., Cundari, T.R., Zerner, M.C., (1991) Int J Quantum Chem, 39, p. 31 Mataga, N., Nishimoto, K., (1957) Zeit Physik Chem (Frankfurt), 12, p. 335 Mataga, N., Nishimoto, K., (1957) Zeit Physik Chem (Frankfurt), 13, p. 140 Zerner, M.C., ZINDO Program, , University of Florida: Gainesville, FL Edwards, W.D., Zerner, M.C., (1987) Theoret Chim Acta (Berlin), 72 (5-6), pp. 347-361 Tapia, O., Goscinski, O., (1975) Mol Phys, 29 (6), pp. 1653-1661 Scrocco, E., Tomasi, J., (1978) Adv Quantum Chem, 11, p. 115 Rivail, J.-L., Rinaldi, D., (1976) Chem Phys, 18, p. 233 Katritzky, A.R., Zerner, M.C., Karelson, M.M., (1986) J Am Chem Soc, 108 (23), pp. 7213-7214 Karelson, M.M., Tamm, T., Katritzky, A.R., Szafran, M., Zerner, M.C., (1990) Int: J Quantum Chem, 37, pp. 1-13 Thompson, M.A., Zerner, M.C., (1990) J Am Chem Soc, 112 (21), pp. 7828-7830 Karelson, M.M., Zerner, M.C., (1992) J Phys Chem, 96 (17), pp. 6949-6953 Szafran, M., Karelson, M.M., Katritzky, A.R., Koput, J., Zerner, M.C., (1993) J Comput Chem, 14, p. 371 Jorgensen, P., Simons, J., (1981) Second Quantized-based Methods in Quantum Chemistry, , Academic: New York Linderberg, J., Öhrn, N.Y., (1973) Propagators in Quantum Chemistry, , Academic: London McWeeny, R., (1989) Methods of Molecular Quantum Mechanics, 2nd Ed., pp. 419-427. , Academic: London, Chapter 12 Van Duijnen, P., private communicationBaker, J.D., Zerner, M.C., (1990) Chem Phys Lett, 175 (3), pp. 192-196