Vibrational Intensities And Directions Of The Dipolar Derivatives Of The Trans- C2h2x2 (x=f Or Cl)

dc.creatorDa Silva J.B.P.
dc.creatorRamos M.N.
dc.creatorBruns R.E.
dc.date1999
dc.date2015-06-30T15:22:52Z
dc.date2015-11-26T15:29:53Z
dc.date2015-06-30T15:22:52Z
dc.date2015-11-26T15:29:53Z
dc.date.accessioned2018-03-28T22:38:28Z
dc.date.available2018-03-28T22:38:28Z
dc.identifier
dc.identifierJournal Of Molecular Structure. , v. 482-483, n. , p. 585 - 589, 1999.
dc.identifier222860
dc.identifier10.1016/S0022-2860(98)00680-2
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-0033602965&partnerID=40&md5=f6b9587c4e84cb30b56ea244a70a0c51
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/101281
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/101281
dc.identifier2-s2.0-0033602965
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1261876
dc.descriptionIn-plane vibrational intensities and dipolar derivative directions of trans-C2H2X2 (X=F or Cl) were calculated from a set of systematically planned ab initio calculations. The results reveal that the directions of the δp/δQ(i)'s are practically invariant to both, the level of calculation and basis set change, in contrast to that found for the vibrational intensities. With the exception of the direction of the C-H stretching mode for trans- C2H2Cl2, all the others follow behaviors expected if simple chemical valency concepts are applied to the trans-dihaloethylenes. Thus, the directions of the stretching and bending dipolar derivatives are almost parallel and perpendicular to the chemical bonds, respectively. These directions and the experimental vibrational intensities were used to obtain the atomic polar tensors of the trans-dihaloethylenes.
dc.description482-483
dc.description
dc.description585
dc.description589
dc.descriptionKagel, R.O., Powell, D.L., Hopper, M.J., Overend, J., Ramos, M.N., Bassi, A.B.M.S., Bruns, R.E., (1984) J. Phys. Chem., 88, p. 521
dc.descriptionRamos, M.N., Neto, B.B., Bruns, R.E., (1985) J. Phys. Chem., 89, p. 4979
dc.descriptionHopper, M.J., Overend, J., Ramos, M.N., Bassi, A.B.M.S., Bruns, R.E., (1983) J. Chem. Phys., 79, p. 19
dc.descriptionDiem, M., Nafie, L.A., Burow, D.F., (1978) J. Mol. Spectrosc., 71, p. 446
dc.descriptionSchmeidekamp, A., Skaarup, S., Pulay, P., Boggs, J.E., (1977) J. Chem. Phys., 66, p. 5769
dc.descriptionRamos, M.N., Fausto, R., Teixeira-Dias, J.J.C., Castiglioni, C., Gussoni, M., Zerbi, G., (1991) J. Mol. Struct., 248, p. 281
dc.descriptionBox, G.E.P., Hunter, W.G., Hunter, J.S., (1978) Statistic for Experimenters, , ch. 10, Wiley, New York
dc.descriptionNeto, B.B., Scarminio, I.S., Bruns, R.E., (1995) Planejamento e Otimização de Experimentos (In Portuguese), , ch. 3, Editora da Unicamp
dc.descriptionFrisch, M.J., Binkley, J.S., Schlegel, H.B., Raghavachari, K., Melius, C.F., Martin, R.L., Stewart, J.J.P., Pople, J.A., (1992) Gaussian 92, (Revision C), , Gaussian, Pittsburg, PA
dc.descriptionPerson, W.B., Newton, J.H., (1974) J. Chem. Phys., 61, p. 1040
dc.descriptionSuto, E., Ramos, M.N., Bruns, R.E., (1993) J. Phys. Chem., 97, p. 6161
dc.descriptionDa Silva, J.B.P., Ramos, M.N., Suto, E., Bruns, R.E., (1997) J. Phys. Chem., 101, p. 6293
dc.languageen
dc.publisher
dc.relationJournal of Molecular Structure
dc.rightsfechado
dc.sourceScopus
dc.titleVibrational Intensities And Directions Of The Dipolar Derivatives Of The Trans- C2h2x2 (x=f Or Cl)
dc.typeActas de congresos


Este ítem pertenece a la siguiente institución