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Conformations, structures, and vibrational spectra of triethylchloro- And triethylbromosilane using theoretical methods, gas phase electron diffraction, and IR and RAMAN spectroscopy

Research output: Contribution to journalArticle


  • M. Montejo
  • D.A. Wann
  • F.P. Ureña
  • F. Márquez
  • D.W.H. Rankin
  • J.J.L. González


Publication details

JournalJournal of Physical Chemistry A
DatePublished - 2007
Issue number15
Pages (from-to)2870-2878
Original languageEnglish


Conformational studies of triethylchlorosilane (TECS) and triethylbromosilane (TEBS) and the elucidation of their gas phase molecular structures have been accomplished by the combined use of theoretical (ab initio and density functional theory) calculations and experimental data from gas phase electron diffraction experiments. Additionally, analysis of the experimental features observed in the IR and Raman spectra recorded for both compounds has allowed us to propose a complete description of the vibrational spectra of both compounds, including an explanation of certain bands, which can only be correctly assigned when more than one conformer is considered to be present. © 2007 American Chemical Society.

Bibliographical note

Export Date: 1 October 2013

Source: Scopus


doi: 10.1021/jp0666481

Language of Original Document: English

Correspondence Address: González, J.J.L.; Physical and Analytical Chemistry Department, University of Jaén, Campus Las Lagunillas, E-23071, Jaén, Spain; email:

References: Kunai, A., Oshita, J., (2003) J. Organomet. Chem, 686, p. 3. , and references therein. Denmark; S. E.; Ober, M. H. Aldrichim, Acta 2003, 36, 75, and references thereinHerzog, U., (2001) Chemistry of Organic Silicon Compounds, 3, pp. 469-489. , Rappoport, Z, Apeloig, Y, Eds, John Wiley and Sons: Chichester, U.K, and references therein; Brinker, C.J., Scherer, G.W., (1989) Sol-Gel Science: The Physics and Chemistry of Sol-Gel Processing, , Academic Press: San Diego, CA; Montejo, M., Partal, F., Marquez, F., Ignatyev, I.S., López Gonzalez, J.J., (2005) Spectrochim. Acta A, 62, p. 293; Montejo, M., Partal, F., Márquez, F., Ignatyev, I.S., López González, J.J., (2005) J. Mol. Struct, 331, p. 744; Montejo, M., Partal, F., Márquez, F., López González, J.J., (2005) Spectrochim. Acta A, 62, p. 1058; Montejo, M., Hinchley, S.L., Ben Altabef, A., Robertson, H.E., Partal, F., Rankin, D.W.H., López González, J.J., (2006) Phys. Chem. Chem. Phys, 8, p. 477; Dernova, V.S., Main parameters of Raman lines and infrared absorption bands in vibralional spectra of triethylchlorosilane (1981) Spektroskopich. Svoistva Soedin. Elementov IV B Gruppy, pp. 10-14. , Saratov, U.S.S.R; Ryskin, Y.I., Voronkov, M.G., (1959) Collect. Czech. Chem. Commun, 24, p. 3816; Volkov, V.F., Vyshinskii, N.N., Rudnevskii, N.K., (1962) Izv. Ross. Akad. Nauk, Ser. Fiz, 26, p. 1282; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans, p. 954; Hinchley, S.L., Robertson, H.E., Borisenko, K.B., Turner, A.R., Johnston, B.F., Rankin, D.W.H., Ahmadian, M., Cowley, A.H., (2004) Dalton Trans, p. 2469; Fleischer, H., Wann, D.A., Hinchley, S.L., Borisenko, K.B., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2005) Dalton Trans, p. 3221; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, 100, p. 245. , Wilson, A. J. C, Ed, Kluwer Academic Publishers: Dordrecht, The Netherlands; Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, KeitHehre, W.J., Random, L., Schleyer, P.V.R., Pople, J.A., (1986) Ab Initio Molecular Orbital Theory, , Wiley: New York; Ignatyev, I.S., Partal, F., López González, J.J., (2002) J. Phys. Chem. A, 106, p. 11644; Dunning, T.H., (1989) J. Chem. Phys, 90, p. 1007; Kendall, R.A., Dunning, T.H., Harrison, R.J., (1992) J. Chem. Phys, 90, p. 6796; Sipachev, V.A., (1985) J. Mol. Struct. (THEOCHEM), 121, p. 143; Fogarasi, G., Pulay, P., (1985) Vibrational Spectra and Structure, 14, p. 125. , Durig, J. R, Ed, Elevier: Amsterdam, The Netherlands; Rauhut, G., Pulay, P., (1995) J. Phys. Chem. A, 99, p. 3093; Fogarasi, G., Zhou, X., Taylor, P.W., Pulay, P., (1992) J. Am. Chem. Soc, 114, p. 8191; Sundius, T., (1990) J Mol. Struct, 218, p. 321; Sundius, T., (2002) Vib. Spectrosc, 29, p. 89; Brain, P.T., Morrison, C.A., Parsons, S., Rankin, D.W.H., (1996) J. Chem. Soc., Dalton Trans, p. 4589; Blake, A.J., Brain, P.T., McNab, H., Miller, J., Morrison, C.A., Parsons, S., Rankin, D.W.H., Smart, B.A., (1996) J. Phys. Chem. A, 100, p. 12280; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans, p. 3650; Hamilton, W.C., (1965) Acta Cryst, 18, p. 502

    Research areas

  • Density functional theory, Electron diffraction, Infrared spectroscopy, Raman spectroscopy, Gas phase electron diffraction, Triethylbromosilane (TEBS), Triethylchlorosilane (TECS), Silanes

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