Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: Diethyldichlorosilane

M. Montejo; D.A. Wann; P.G.R. Ortega; H.E. Robertson; F. Márquez; D.W.H. Rankin; J.J.L. González

doi:10.1002/jrs.2549

Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: Diethyldichlorosilane

M. Montejo, D.A. Wann, P.G.R. Ortega, H.E. Robertson, F. Márquez, D.W.H. Rankin, J.J.L. González

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

A conformational study of diethyldichlorosilane and the elucidation of the gas-phase molecular structures of its four conformers have been performed using the combined approach of gas-phase electron diffraction and computational techniques. Moreover, the Raman spectrum of the liquid and the IR spectra of the gas and liquid phases have been recorded and thoroughly analyzed on the basis of the scaled quantum-mechanical force field methodology. The results of the vibrational assignment have given spectroscopic evidence of the presence of the different conformers in the samples. Copyright © 2009 John Wiley & Sons, Ltd.

Original language	Undefined/Unknown
Pages (from-to)	1323-1330
Number of pages	8
Journal	JOURNAL OF RAMAN SPECTROSCOPY
Volume	41
Issue number	10
DOIs	https://doi.org/10.1002/jrs.2549
Publication status	Published - Oct 2010

Bibliographical note

Cited By (since 1996):3

Export Date: 1 October 2013

Source: Scopus

CODEN: JRSPA

doi: 10.1002/jrs.2549

Language of Original Document: English

Correspondence Address: Wann, D. A.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected]

References: Brinker, C.J., Scherer, G.W., (1989) Sol.-Gel. Science: The Physics and Chemistry of Sol-Gel Processing, , Academic Press: San Diego; Mutahi, Mw., Nittoli, T., Guo, L., Sieburth, S.Mc.N., (2002) J. Am. Chem. Soc., 124, p. 7363; Nielsen, L., Skrydstrup, T., (2008) J. Am. Chem. Soc., 130, p. 13145; Murata, H., Okawara, R., Watase, T., (1950) J. Chem. Phys., 18, p. 1308; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., p. 954; 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; 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; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, C, p. 245. , Ed: A. J. C. Wilson, Kluwer Academic Publishers: Dordrecht; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2004) Gaussian 03, Revision E.01, , Gaussian, Inc.: Wallingford, CT; Sipachev, V.A., (1985) J. Mol. Struct. (Theochem), 121, p. 143; Fogarasi, G., Pulay, P., (1985) Vibrational Spectra and Structure, 14, p. 125. , Ed: J. R. Durig, Elsevier: Amsterdam; Rauhut, G., Pulay, P., (1995) J. Phys. Chem., 99, p. 3093; Fogarasi, G., Zhou, X., Taylor, P.W., Pulay, P., (1992) J. Am. Chem. Soc., 114, p. 8191; Pulay, P., Fogarasi, G., Pongor, G., Boggs, J.E., Vargha, A., (1983) J. Am. Chem. Soc., 105, p. 7037; 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., 100, p. 12280; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans., p. 3650; Hamilton, W.C., (1965) Acta Cryst., 18, p. 502

Keywords

Ab initio calculations
Density functional theory
Diethyldichlorosilane
Gas-phase electron diffraction
IR spectra
Raman spectra
Scaled quantum-mechanical force field methodology

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10.1002/jrs.2549

http://www.scopus.com/inward/record.url?eid=2-s2.0-79951493279&partnerID=40&md5=820540310eeed03b1140037659d77550

Cite this

Montejo, M., Wann, D. A., Ortega, P. G. R., Robertson, H. E., Márquez, F., Rankin, D. W. H., & González, J. J. L. (2010). Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: Diethyldichlorosilane. JOURNAL OF RAMAN SPECTROSCOPY, 41(10), 1323-1330. https://doi.org/10.1002/jrs.2549

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title = "Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: Diethyldichlorosilane",

abstract = "A conformational study of diethyldichlorosilane and the elucidation of the gas-phase molecular structures of its four conformers have been performed using the combined approach of gas-phase electron diffraction and computational techniques. Moreover, the Raman spectrum of the liquid and the IR spectra of the gas and liquid phases have been recorded and thoroughly analyzed on the basis of the scaled quantum-mechanical force field methodology. The results of the vibrational assignment have given spectroscopic evidence of the presence of the different conformers in the samples. Copyright {\textcopyright} 2009 John Wiley & Sons, Ltd.",

keywords = "Ab initio calculations, Density functional theory, Diethyldichlorosilane, Gas-phase electron diffraction, IR spectra, Raman spectra, Scaled quantum-mechanical force field methodology",

author = "M. Montejo and D.A. Wann and P.G.R. Ortega and H.E. Robertson and F. M{\'a}rquez and D.W.H. Rankin and J.J.L. Gonz{\'a}lez",

note = "Cited By (since 1996):3 Export Date: 1 October 2013 Source: Scopus CODEN: JRSPA doi: 10.1002/jrs.2549 Language of Original Document: English Correspondence Address: Wann, D. A.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected] References: Brinker, C.J., Scherer, G.W., (1989) Sol.-Gel. Science: The Physics and Chemistry of Sol-Gel Processing, , Academic Press: San Diego; Mutahi, Mw., Nittoli, T., Guo, L., Sieburth, S.Mc.N., (2002) J. Am. Chem. Soc., 124, p. 7363; Nielsen, L., Skrydstrup, T., (2008) J. Am. Chem. Soc., 130, p. 13145; Murata, H., Okawara, R., Watase, T., (1950) J. Chem. Phys., 18, p. 1308; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., p. 954; 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; 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; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, C, p. 245. , Ed: A. J. C. Wilson, Kluwer Academic Publishers: Dordrecht; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2004) Gaussian 03, Revision E.01, , Gaussian, Inc.: Wallingford, CT; Sipachev, V.A., (1985) J. Mol. Struct. (Theochem), 121, p. 143; Fogarasi, G., Pulay, P., (1985) Vibrational Spectra and Structure, 14, p. 125. , Ed: J. R. Durig, Elsevier: Amsterdam; Rauhut, G., Pulay, P., (1995) J. Phys. Chem., 99, p. 3093; Fogarasi, G., Zhou, X., Taylor, P.W., Pulay, P., (1992) J. Am. Chem. Soc., 114, p. 8191; Pulay, P., Fogarasi, G., Pongor, G., Boggs, J.E., Vargha, A., (1983) J. Am. Chem. Soc., 105, p. 7037; 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., 100, p. 12280; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans., p. 3650; Hamilton, W.C., (1965) Acta Cryst., 18, p. 502",

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volume = "41",

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Montejo, M, Wann, DA, Ortega, PGR, Robertson, HE, Márquez, F, Rankin, DWH & González, JJL 2010, 'Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: Diethyldichlorosilane', JOURNAL OF RAMAN SPECTROSCOPY, vol. 41, no. 10, pp. 1323-1330. https://doi.org/10.1002/jrs.2549

Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: Diethyldichlorosilane. / Montejo, M.; Wann, D.A.; Ortega, P.G.R. et al.
In: JOURNAL OF RAMAN SPECTROSCOPY, Vol. 41, No. 10, 10.2010, p. 1323-1330.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: Diethyldichlorosilane

AU - Montejo, M.

AU - Wann, D.A.

AU - Ortega, P.G.R.

AU - Robertson, H.E.

AU - Márquez, F.

AU - Rankin, D.W.H.

AU - González, J.J.L.

N1 - Cited By (since 1996):3 Export Date: 1 October 2013 Source: Scopus CODEN: JRSPA doi: 10.1002/jrs.2549 Language of Original Document: English Correspondence Address: Wann, D. A.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected] References: Brinker, C.J., Scherer, G.W., (1989) Sol.-Gel. Science: The Physics and Chemistry of Sol-Gel Processing, , Academic Press: San Diego; Mutahi, Mw., Nittoli, T., Guo, L., Sieburth, S.Mc.N., (2002) J. Am. Chem. Soc., 124, p. 7363; Nielsen, L., Skrydstrup, T., (2008) J. Am. Chem. Soc., 130, p. 13145; Murata, H., Okawara, R., Watase, T., (1950) J. Chem. Phys., 18, p. 1308; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., p. 954; 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; 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; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, C, p. 245. , Ed: A. J. C. Wilson, Kluwer Academic Publishers: Dordrecht; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2004) Gaussian 03, Revision E.01, , Gaussian, Inc.: Wallingford, CT; Sipachev, V.A., (1985) J. Mol. Struct. (Theochem), 121, p. 143; Fogarasi, G., Pulay, P., (1985) Vibrational Spectra and Structure, 14, p. 125. , Ed: J. R. Durig, Elsevier: Amsterdam; Rauhut, G., Pulay, P., (1995) J. Phys. Chem., 99, p. 3093; Fogarasi, G., Zhou, X., Taylor, P.W., Pulay, P., (1992) J. Am. Chem. Soc., 114, p. 8191; Pulay, P., Fogarasi, G., Pongor, G., Boggs, J.E., Vargha, A., (1983) J. Am. Chem. Soc., 105, p. 7037; 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., 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 - 2010/10

Y1 - 2010/10

N2 - A conformational study of diethyldichlorosilane and the elucidation of the gas-phase molecular structures of its four conformers have been performed using the combined approach of gas-phase electron diffraction and computational techniques. Moreover, the Raman spectrum of the liquid and the IR spectra of the gas and liquid phases have been recorded and thoroughly analyzed on the basis of the scaled quantum-mechanical force field methodology. The results of the vibrational assignment have given spectroscopic evidence of the presence of the different conformers in the samples. Copyright © 2009 John Wiley & Sons, Ltd.

AB - A conformational study of diethyldichlorosilane and the elucidation of the gas-phase molecular structures of its four conformers have been performed using the combined approach of gas-phase electron diffraction and computational techniques. Moreover, the Raman spectrum of the liquid and the IR spectra of the gas and liquid phases have been recorded and thoroughly analyzed on the basis of the scaled quantum-mechanical force field methodology. The results of the vibrational assignment have given spectroscopic evidence of the presence of the different conformers in the samples. Copyright © 2009 John Wiley & Sons, Ltd.

KW - Ab initio calculations

KW - Density functional theory

KW - Diethyldichlorosilane

KW - Gas-phase electron diffraction

KW - IR spectra

KW - Raman spectra

KW - Scaled quantum-mechanical force field methodology

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DO - 10.1002/jrs.2549

M3 - Article

SN - 0377-0486

VL - 41

SP - 1323

EP - 1330

JO - JOURNAL OF RAMAN SPECTROSCOPY

JF - JOURNAL OF RAMAN SPECTROSCOPY

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ER -