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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

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

In: Journal of Physical Chemistry A, Vol. 111, No. 15, 2007, p. 2870-2878.

Research output: Contribution to journalArticle

Harvard

Montejo, M, Wann, DA, Ureña, FP, Márquez, F, Rankin, DWH & González, JJL 2007, 'Conformations, structures, and vibrational spectra of triethylchloro- And triethylbromosilane using theoretical methods, gas phase electron diffraction, and IR and RAMAN spectroscopy', Journal of Physical Chemistry A, vol. 111, no. 15, pp. 2870-2878. https://doi.org/10.1021/jp0666481

APA

Montejo, M., Wann, D. A., Ureña, F. P., Márquez, F., Rankin, D. W. H., & González, J. J. L. (2007). Conformations, structures, and vibrational spectra of triethylchloro- And triethylbromosilane using theoretical methods, gas phase electron diffraction, and IR and RAMAN spectroscopy. Journal of Physical Chemistry A, 111(15), 2870-2878. https://doi.org/10.1021/jp0666481

Vancouver

Montejo M, Wann DA, Ureña FP, Márquez F, Rankin DWH, González JJL. Conformations, structures, and vibrational spectra of triethylchloro- And triethylbromosilane using theoretical methods, gas phase electron diffraction, and IR and RAMAN spectroscopy. Journal of Physical Chemistry A. 2007;111(15):2870-2878. https://doi.org/10.1021/jp0666481

Author

Montejo, M. ; Wann, D.A. ; Ureña, F.P. ; Márquez, F. ; Rankin, D.W.H. ; González, J.J.L. / Conformations, structures, and vibrational spectra of triethylchloro- And triethylbromosilane using theoretical methods, gas phase electron diffraction, and IR and RAMAN spectroscopy. In: Journal of Physical Chemistry A. 2007 ; Vol. 111, No. 15. pp. 2870-2878.

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@article{bdc228d3da9e49b5964c7951d6afacb7,
title = "Conformations, structures, and vibrational spectra of triethylchloro- And triethylbromosilane using theoretical methods, gas phase electron diffraction, and IR and RAMAN spectroscopy",
abstract = "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. {\circledC} 2007 American Chemical Society.",
keywords = "Density functional theory, Electron diffraction, Infrared spectroscopy, Raman spectroscopy, Gas phase electron diffraction, Triethylbromosilane (TEBS), Triethylchlorosilane (TECS), Silanes",
author = "M. Montejo and D.A. Wann and F.P. Ure{\~n}a and F. M{\'a}rquez and D.W.H. Rankin and J.J.L. Gonz{\'a}lez",
note = "Export Date: 1 October 2013 Source: Scopus CODEN: JPCAF doi: 10.1021/jp0666481 Language of Original Document: English Correspondence Address: Gonz{\'a}lez, J.J.L.; Physical and Analytical Chemistry Department, University of Ja{\'e}n, Campus Las Lagunillas, E-23071, Ja{\'e}n, Spain; email: jjlopez@ujaen.es 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., L{\'o}pez Gonzalez, J.J., (2005) Spectrochim. Acta A, 62, p. 293; Montejo, M., Partal, F., M{\'a}rquez, F., Ignatyev, I.S., L{\'o}pez Gonz{\'a}lez, J.J., (2005) J. Mol. Struct, 331, p. 744; Montejo, M., Partal, F., M{\'a}rquez, F., L{\'o}pez Gonz{\'a}lez, 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., L{\'o}pez Gonz{\'a}lez, 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., L{\'o}pez Gonz{\'a}lez, 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",
year = "2007",
doi = "10.1021/jp0666481",
language = "English",
volume = "111",
pages = "2870--2878",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
number = "15",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Conformations, structures, and vibrational spectra of triethylchloro- And triethylbromosilane using theoretical methods, gas phase electron diffraction, and IR and RAMAN spectroscopy

AU - Montejo, M.

AU - Wann, D.A.

AU - Ureña, F.P.

AU - Márquez, F.

AU - Rankin, D.W.H.

AU - González, J.J.L.

N1 - Export Date: 1 October 2013 Source: Scopus CODEN: JPCAF 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: jjlopez@ujaen.es 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

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Electron diffraction

KW - Infrared spectroscopy

KW - Raman spectroscopy

KW - Gas phase electron diffraction

KW - Triethylbromosilane (TEBS)

KW - Triethylchlorosilane (TECS)

KW - Silanes

U2 - 10.1021/jp0666481

DO - 10.1021/jp0666481

M3 - Article

VL - 111

SP - 2870

EP - 2878

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 15

ER -