Combined experimental studies and theoretical calculations to yield the complete molecular structure and vibrational spectra of (CH3) 3GeH

M.L. Roldán; S.A. Brandán; S.L. Masters; D.A. Wann; H.E. Robertson; D.W.H. Rankin; A.B. Altabef

doi:10.1021/jp810988s

Combined experimental studies and theoretical calculations to yield the complete molecular structure and vibrational spectra of (CH3) 3GeH

M.L. Roldán, S.A. Brandán, S.L. Masters, D.A. Wann, H.E. Robertson, D.W.H. Rankin, A.B. Altabef

Chemistry

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

Abstract

The molecular structure of trimethylgermane has been determined by gas electron diffraction experiments. Infrared spectra for the gaseous, liquid, and solid phases were also recorded. Parallel and perpendicular polarized Raman spectra for the liquid were measured to obtain depolarization values. The experimental studies were supported by a series of computational calculations using HF, B3LYP, and MP2 methods and a variety of basis sets. The force fields obtained from density functional theory using both B3LYP/6-31G; and B3LYP/ 6-311+G; ; were scaled with both Pulay's SQM methodology and Yoshida's WLS procedure to simulate the vibrational spectra and assist in the assignment of fundamental bands. The Raman intensities were obtained from polarizability derivatives. The vibrational spectra of trimethylgermane were completely assigned on the basis of the experimental data and the theoretical prediction of vibrational frequencies and intensities. © 2009 American Chemical Society.

Original language	Undefined/Unknown
Pages (from-to)	5195-5204
Number of pages	10
Journal	Journal of Physical Chemistry A
Volume	113
Issue number	17
DOIs	https://doi.org/10.1021/jp810988s
Publication status	Published - 30 Apr 2009

Bibliographical note

Export Date: 1 October 2013

Source: Scopus

CODEN: JPCAF

doi: 10.1021/jp810988s

PubMed ID: 19298067

Language of Original Document: English

Correspondence Address: Altabef, A. B.; INQUINOA, CONICET, Universidad Nacional de Tucuman, San Lorenzo 456, T4000CAN Tucuman, Argentina; email: [email protected]

Chemicals/CAS: Gases; Organometallic Compounds; trimethylgermane

References: Fish, R.H., Kuivila, H.G., (1966) J. Org. Chem., 31, p. 2445; Piers, E., Lemieux, R., (1995) J. Chem. Soc., Perkin Trans. 1, p. 3; Piers, E., Lemieux, R., (1995) Oreanomet., 14, p. 5011; Spivey, A.C., Gripton, C.J.G., Noban, C., Parr, N.J., (2005) Synlett, 14, p. 2167; Coates, D., Tedder, J.M., (1978) J. Am. Soc., Perkin Trans., 11, p. 725; Reicl, J., Reichl, J.A., Popoff, C.M., Gallagher, L.A., Remsen, E.E., Berry, D.H., (1996) J. Am. Chem. Soc., 118, p. 9430; Patent application S.N 60/742,691Zhang, Q., Zhang, D., Wang, S., Gu, Y., (2002) J. Phys. Chem. A, 106, p. 122; Arthur, N.L., Miles, L.A., (1998) Chem. Phys. Lett., 295, p. 531; Durig, J.R., Cheng, M.M., Li, Y.S., Turner, J.B., (1973) J. Phys. Chem., 77 (2), p. 227; Van De Vondel, D.F., Van Der Kelen, G.P., (1965) Bull. Soc. Chim. Belg., 74, p. 467; Imai, Y., Aida, K., (1981) Bull. Chem. Soc. Jpn., 54, p. 3323; Egorochkin, A.N., Khorshev, S.Y., Ostasheva, N.S., Sevasty-anova, E.I., (1976) J. Oreanomet. Chem., 105, p. 311; McKean, D.C., Torto, I., Morrison, A.R., (1982) J. Phys. Chem., 86 (3), p. 307; McKean, D.C., MacKenzie, M.W., Morrison, A.R., (1984) J. Mol. Struct., 116, p. 331; Pulay, P., Fogarasi, G., Pongor, G., Boggs, J.E., Vargha, A., (1983) J. Am. Chem. Soc., 105, p. 7037; Rauhut, G., Pulay, P., (1995) J. Phys. Chem., 99, p. 3093; Rauhut, G., Pulay, P., (1995) J. Phys. Chem., 99, p. 14572; Kalincsak, F., Pongor, G., (2002) Spectrochim. Acta A, 58, p. 999; Yoshida, H., Takeda, K., Okamura, J., Ehara, A., Matsuura, H., (2002) J. Phys. Chem., 106, p. 3580; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., 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., 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., 2469; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, C, p. 245. , Wilson, A. J. C., Ed.; Kluwer Academic Publishers: Dordrecht, Boston, and London; Kauppinen, J.K., Moffatt, D.J., Mantsh, H.H., Cameron, D.G., (1981) Appl Sepctrosc., 35, p. 271; Kauppinen, J.K., Moffatt, D.J., Cameron, D.G., Mantsh, H.H., (1981) Appl. Opt., 20, p. 1866; Kauppinen, J.K., Moffatt, D.J., Holberg, M.R., Mantsh, H.H., (1991) Appl. Spectrosc., 45, p. 411; Griffiths, P.R., Pierce, J.A., Hongjin, G., (1989) Computer-Enhanced Analytical Spectroscopy, , Meuzelaar, H. L. C., Isenhour, T. L., Ed.; Plenum Press: New York; Chapter 2; Friesen, W.I., Michaelian, K.H., (1991) Appl. Spectrosc., 45, p. 50; Michaelian, K.H., Friesen, W.I., Yariv, S., Nasser, A., (1991) Can. J. Chem., 69, p. 1786; Spectrum Version 5.3, Elmer, Inc., 2005Montejo, M., Hinchley, S.L., Ben Altabef, A., Robertson, H.E., Urena, F.P., Rankin, D.W.H., Lopez-Gonzalez, J.J., (2006) Phys. Chem. Chem. Phys., 8, p. 1; Roldán, M.L., Brandan, S.A., Masters, L.S., Wann, D.A., Robertson, H.E., Rankin, D.W.H., Ben Altabef, (2007) A. J. Phys. Chem. A, p. 7200; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., A.J., Pople, J.A., (2003) Gaussian03, revision B.01, , Gaussian, Inc.: Pittsburgh PA; Sipachev, V.A., (1985) J. Mol. Struct. (THEOCHEM), 121, p. 143; Fogara, G., Zhou, X., Taylor, P.W., Pulay, P., (1992) J. Am. Chem. Soc., 114, p. 8191; Collier, W.B., (1992) Program FCARTP (QCPE 631), , Department of Chemistry, Oral Roberts University, Tulsa, OK; Keresztury, G., Holly, S., Varga, J., Besenyei, G., Wang, A.Y., Durig, J.R., (1993) Spectrochim. Acta A, 49, p. 2007; Navarro, A., Lopez Gonzalez, J.J., Garcia Fernandez, A., Laczick, I., Pongor, G., (2005) Chem. Phys., 313, p. 279; McLellan, A.L., (1963) Tables of Experimental Dipole Moments, , W.H. Freeman: London; Brain, P.T., Morrison, C.A., Parsons, S., Rankin, D.W.H., (1996) J. Chem. Soc., Dalton Trans., 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., 3650; Aarset, K., Page, E.M., (2004) J. Phys. Chem. A, 108, p. 5474; Thomas, E.C., Laurie, V.W., (1969) J. Chem. Phys., 50, p. 3512; Beagley, B., Monaghan, J.J., (1970) Trans. Faraday Soc., 66, p. 2745; Holbling, M., Masters, L.S., Flock, M., Baum-gartner, J., Hassler, K., Robertson, H.E., Wann, D.A., (2008) Inorg. Chem., 47 (8), p. 3023; Koch, W., Holthausen, M.C., (2002) A Chemist's Guide to Density Functional Theory, 2nd ed, , Wiley-VCH: Germany

Keywords

B3LYP/6-31G
Basis sets
Computational calculations
Experimental data
Experimental studies
Force fields
Fundamental bands
Gas electron diffraction
Infrared spectrum
Polarizability
Polarized Raman spectra
Raman intensities
Solid phasis
Theoretical calculations
Theoretical prediction
Vibrational frequencies
Density functional theory
Electron diffraction
Liquids
Molecular spectroscopy
Molecular structure
Vibrational spectra
Infrared spectroscopy
organometallic compound
trimethylgermane
article
chemical model
chemical structure
chemistry
computer simulation
electron
gas
methodology
near infrared spectroscopy
Raman spectrometry
Computer Simulation
Electrons
Gases
Models, Chemical
Molecular Structure
Organometallic Compounds
Spectroscopy, Near-Infrared
Spectrum Analysis, Raman

Access to Document

10.1021/jp810988s

http://www.scopus.com/inward/record.url?eid=2-s2.0-65649084844&partnerID=40&md5=72c10d1cb4aba358378beaeefab4b14c

Cite this

@article{f2ddfd0e7c414a6ca96c8520c61d893a,

title = "Combined experimental studies and theoretical calculations to yield the complete molecular structure and vibrational spectra of (CH3) 3GeH",

abstract = "The molecular structure of trimethylgermane has been determined by gas electron diffraction experiments. Infrared spectra for the gaseous, liquid, and solid phases were also recorded. Parallel and perpendicular polarized Raman spectra for the liquid were measured to obtain depolarization values. The experimental studies were supported by a series of computational calculations using HF, B3LYP, and MP2 methods and a variety of basis sets. The force fields obtained from density functional theory using both B3LYP/6-31G; and B3LYP/ 6-311+G; ; were scaled with both Pulay's SQM methodology and Yoshida's WLS procedure to simulate the vibrational spectra and assist in the assignment of fundamental bands. The Raman intensities were obtained from polarizability derivatives. The vibrational spectra of trimethylgermane were completely assigned on the basis of the experimental data and the theoretical prediction of vibrational frequencies and intensities. {\textcopyright} 2009 American Chemical Society.",

keywords = "B3LYP/6-31G, Basis sets, Computational calculations, Experimental data, Experimental studies, Force fields, Fundamental bands, Gas electron diffraction, Infrared spectrum, Polarizability, Polarized Raman spectra, Raman intensities, Solid phasis, Theoretical calculations, Theoretical prediction, Vibrational frequencies, Density functional theory, Electron diffraction, Liquids, Molecular spectroscopy, Molecular structure, Vibrational spectra, Infrared spectroscopy, organometallic compound, trimethylgermane, article, chemical model, chemical structure, chemistry, computer simulation, electron, gas, methodology, near infrared spectroscopy, Raman spectrometry, Computer Simulation, Electrons, Gases, Models, Chemical, Molecular Structure, Organometallic Compounds, Spectroscopy, Near-Infrared, Spectrum Analysis, Raman",

author = "M.L. Rold{\'a}n and S.A. Brand{\'a}n and S.L. Masters and D.A. Wann and H.E. Robertson and D.W.H. Rankin and A.B. Altabef",

note = "Export Date: 1 October 2013 Source: Scopus CODEN: JPCAF doi: 10.1021/jp810988s PubMed ID: 19298067 Language of Original Document: English Correspondence Address: Altabef, A. B.; INQUINOA, CONICET, Universidad Nacional de Tucuman, San Lorenzo 456, T4000CAN Tucuman, Argentina; email: [email protected] Chemicals/CAS: Gases; Organometallic Compounds; trimethylgermane References: Fish, R.H., Kuivila, H.G., (1966) J. Org. Chem., 31, p. 2445; Piers, E., Lemieux, R., (1995) J. Chem. Soc., Perkin Trans. 1, p. 3; Piers, E., Lemieux, R., (1995) Oreanomet., 14, p. 5011; Spivey, A.C., Gripton, C.J.G., Noban, C., Parr, N.J., (2005) Synlett, 14, p. 2167; Coates, D., Tedder, J.M., (1978) J. Am. Soc., Perkin Trans., 11, p. 725; Reicl, J., Reichl, J.A., Popoff, C.M., Gallagher, L.A., Remsen, E.E., Berry, D.H., (1996) J. Am. Chem. Soc., 118, p. 9430; Patent application S.N 60/742,691Zhang, Q., Zhang, D., Wang, S., Gu, Y., (2002) J. Phys. Chem. A, 106, p. 122; Arthur, N.L., Miles, L.A., (1998) Chem. Phys. Lett., 295, p. 531; Durig, J.R., Cheng, M.M., Li, Y.S., Turner, J.B., (1973) J. Phys. Chem., 77 (2), p. 227; Van De Vondel, D.F., Van Der Kelen, G.P., (1965) Bull. Soc. Chim. Belg., 74, p. 467; Imai, Y., Aida, K., (1981) Bull. Chem. Soc. Jpn., 54, p. 3323; Egorochkin, A.N., Khorshev, S.Y., Ostasheva, N.S., Sevasty-anova, E.I., (1976) J. Oreanomet. Chem., 105, p. 311; McKean, D.C., Torto, I., Morrison, A.R., (1982) J. Phys. Chem., 86 (3), p. 307; McKean, D.C., MacKenzie, M.W., Morrison, A.R., (1984) J. Mol. Struct., 116, p. 331; Pulay, P., Fogarasi, G., Pongor, G., Boggs, J.E., Vargha, A., (1983) J. Am. Chem. Soc., 105, p. 7037; Rauhut, G., Pulay, P., (1995) J. Phys. Chem., 99, p. 3093; Rauhut, G., Pulay, P., (1995) J. Phys. Chem., 99, p. 14572; Kalincsak, F., Pongor, G., (2002) Spectrochim. Acta A, 58, p. 999; Yoshida, H., Takeda, K., Okamura, J., Ehara, A., Matsuura, H., (2002) J. Phys. Chem., 106, p. 3580; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., 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., 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., 2469; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, C, p. 245. , Wilson, A. J. C., Ed.; Kluwer Academic Publishers: Dordrecht, Boston, and London; Kauppinen, J.K., Moffatt, D.J., Mantsh, H.H., Cameron, D.G., (1981) Appl Sepctrosc., 35, p. 271; Kauppinen, J.K., Moffatt, D.J., Cameron, D.G., Mantsh, H.H., (1981) Appl. Opt., 20, p. 1866; Kauppinen, J.K., Moffatt, D.J., Holberg, M.R., Mantsh, H.H., (1991) Appl. Spectrosc., 45, p. 411; Griffiths, P.R., Pierce, J.A., Hongjin, G., (1989) Computer-Enhanced Analytical Spectroscopy, , Meuzelaar, H. L. C., Isenhour, T. L., Ed.; Plenum Press: New York; Chapter 2; Friesen, W.I., Michaelian, K.H., (1991) Appl. Spectrosc., 45, p. 50; Michaelian, K.H., Friesen, W.I., Yariv, S., Nasser, A., (1991) Can. J. Chem., 69, p. 1786; Spectrum Version 5.3, Elmer, Inc., 2005Montejo, M., Hinchley, S.L., Ben Altabef, A., Robertson, H.E., Urena, F.P., Rankin, D.W.H., Lopez-Gonzalez, J.J., (2006) Phys. Chem. Chem. Phys., 8, p. 1; Rold{\'a}n, M.L., Brandan, S.A., Masters, L.S., Wann, D.A., Robertson, H.E., Rankin, D.W.H., Ben Altabef, (2007) A. J. Phys. Chem. A, p. 7200; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., A.J., Pople, J.A., (2003) Gaussian03, revision B.01, , Gaussian, Inc.: Pittsburgh PA; Sipachev, V.A., (1985) J. Mol. Struct. (THEOCHEM), 121, p. 143; Fogara, G., Zhou, X., Taylor, P.W., Pulay, P., (1992) J. Am. Chem. Soc., 114, p. 8191; Collier, W.B., (1992) Program FCARTP (QCPE 631), , Department of Chemistry, Oral Roberts University, Tulsa, OK; Keresztury, G., Holly, S., Varga, J., Besenyei, G., Wang, A.Y., Durig, J.R., (1993) Spectrochim. Acta A, 49, p. 2007; Navarro, A., Lopez Gonzalez, J.J., Garcia Fernandez, A., Laczick, I., Pongor, G., (2005) Chem. Phys., 313, p. 279; McLellan, A.L., (1963) Tables of Experimental Dipole Moments, , W.H. Freeman: London; Brain, P.T., Morrison, C.A., Parsons, S., Rankin, D.W.H., (1996) J. Chem. Soc., Dalton Trans., 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., 3650; Aarset, K., Page, E.M., (2004) J. Phys. Chem. A, 108, p. 5474; Thomas, E.C., Laurie, V.W., (1969) J. Chem. Phys., 50, p. 3512; Beagley, B., Monaghan, J.J., (1970) Trans. Faraday Soc., 66, p. 2745; Holbling, M., Masters, L.S., Flock, M., Baum-gartner, J., Hassler, K., Robertson, H.E., Wann, D.A., (2008) Inorg. Chem., 47 (8), p. 3023; Koch, W., Holthausen, M.C., (2002) A Chemist's Guide to Density Functional Theory, 2nd ed, , Wiley-VCH: Germany",

year = "2009",

month = apr,

day = "30",

doi = "10.1021/jp810988s",

language = "Undefined/Unknown",

volume = "113",

pages = "5195--5204",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "17",

}

TY - JOUR

T1 - Combined experimental studies and theoretical calculations to yield the complete molecular structure and vibrational spectra of (CH3) 3GeH

AU - Roldán, M.L.

AU - Brandán, S.A.

AU - Masters, S.L.

AU - Wann, D.A.

AU - Robertson, H.E.

AU - Rankin, D.W.H.

AU - Altabef, A.B.

N1 - Export Date: 1 October 2013 Source: Scopus CODEN: JPCAF doi: 10.1021/jp810988s PubMed ID: 19298067 Language of Original Document: English Correspondence Address: Altabef, A. B.; INQUINOA, CONICET, Universidad Nacional de Tucuman, San Lorenzo 456, T4000CAN Tucuman, Argentina; email: [email protected] Chemicals/CAS: Gases; Organometallic Compounds; trimethylgermane References: Fish, R.H., Kuivila, H.G., (1966) J. Org. Chem., 31, p. 2445; Piers, E., Lemieux, R., (1995) J. Chem. Soc., Perkin Trans. 1, p. 3; Piers, E., Lemieux, R., (1995) Oreanomet., 14, p. 5011; Spivey, A.C., Gripton, C.J.G., Noban, C., Parr, N.J., (2005) Synlett, 14, p. 2167; Coates, D., Tedder, J.M., (1978) J. Am. Soc., Perkin Trans., 11, p. 725; Reicl, J., Reichl, J.A., Popoff, C.M., Gallagher, L.A., Remsen, E.E., Berry, D.H., (1996) J. Am. Chem. Soc., 118, p. 9430; Patent application S.N 60/742,691Zhang, Q., Zhang, D., Wang, S., Gu, Y., (2002) J. Phys. Chem. A, 106, p. 122; Arthur, N.L., Miles, L.A., (1998) Chem. Phys. Lett., 295, p. 531; Durig, J.R., Cheng, M.M., Li, Y.S., Turner, J.B., (1973) J. Phys. Chem., 77 (2), p. 227; Van De Vondel, D.F., Van Der Kelen, G.P., (1965) Bull. Soc. Chim. Belg., 74, p. 467; Imai, Y., Aida, K., (1981) Bull. Chem. Soc. Jpn., 54, p. 3323; Egorochkin, A.N., Khorshev, S.Y., Ostasheva, N.S., Sevasty-anova, E.I., (1976) J. Oreanomet. Chem., 105, p. 311; McKean, D.C., Torto, I., Morrison, A.R., (1982) J. Phys. Chem., 86 (3), p. 307; McKean, D.C., MacKenzie, M.W., Morrison, A.R., (1984) J. Mol. Struct., 116, p. 331; Pulay, P., Fogarasi, G., Pongor, G., Boggs, J.E., Vargha, A., (1983) J. Am. Chem. Soc., 105, p. 7037; Rauhut, G., Pulay, P., (1995) J. Phys. Chem., 99, p. 3093; Rauhut, G., Pulay, P., (1995) J. Phys. Chem., 99, p. 14572; Kalincsak, F., Pongor, G., (2002) Spectrochim. Acta A, 58, p. 999; Yoshida, H., Takeda, K., Okamura, J., Ehara, A., Matsuura, H., (2002) J. Phys. Chem., 106, p. 3580; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., 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., 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., 2469; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, C, p. 245. , Wilson, A. J. C., Ed.; Kluwer Academic Publishers: Dordrecht, Boston, and London; Kauppinen, J.K., Moffatt, D.J., Mantsh, H.H., Cameron, D.G., (1981) Appl Sepctrosc., 35, p. 271; Kauppinen, J.K., Moffatt, D.J., Cameron, D.G., Mantsh, H.H., (1981) Appl. Opt., 20, p. 1866; Kauppinen, J.K., Moffatt, D.J., Holberg, M.R., Mantsh, H.H., (1991) Appl. Spectrosc., 45, p. 411; Griffiths, P.R., Pierce, J.A., Hongjin, G., (1989) Computer-Enhanced Analytical Spectroscopy, , Meuzelaar, H. L. C., Isenhour, T. L., Ed.; Plenum Press: New York; Chapter 2; Friesen, W.I., Michaelian, K.H., (1991) Appl. Spectrosc., 45, p. 50; Michaelian, K.H., Friesen, W.I., Yariv, S., Nasser, A., (1991) Can. J. Chem., 69, p. 1786; Spectrum Version 5.3, Elmer, Inc., 2005Montejo, M., Hinchley, S.L., Ben Altabef, A., Robertson, H.E., Urena, F.P., Rankin, D.W.H., Lopez-Gonzalez, J.J., (2006) Phys. Chem. Chem. Phys., 8, p. 1; Roldán, M.L., Brandan, S.A., Masters, L.S., Wann, D.A., Robertson, H.E., Rankin, D.W.H., Ben Altabef, (2007) A. J. Phys. Chem. A, p. 7200; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., A.J., Pople, J.A., (2003) Gaussian03, revision B.01, , Gaussian, Inc.: Pittsburgh PA; Sipachev, V.A., (1985) J. Mol. Struct. (THEOCHEM), 121, p. 143; Fogara, G., Zhou, X., Taylor, P.W., Pulay, P., (1992) J. Am. Chem. Soc., 114, p. 8191; Collier, W.B., (1992) Program FCARTP (QCPE 631), , Department of Chemistry, Oral Roberts University, Tulsa, OK; Keresztury, G., Holly, S., Varga, J., Besenyei, G., Wang, A.Y., Durig, J.R., (1993) Spectrochim. Acta A, 49, p. 2007; Navarro, A., Lopez Gonzalez, J.J., Garcia Fernandez, A., Laczick, I., Pongor, G., (2005) Chem. Phys., 313, p. 279; McLellan, A.L., (1963) Tables of Experimental Dipole Moments, , W.H. Freeman: London; Brain, P.T., Morrison, C.A., Parsons, S., Rankin, D.W.H., (1996) J. Chem. Soc., Dalton Trans., 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., 3650; Aarset, K., Page, E.M., (2004) J. Phys. Chem. A, 108, p. 5474; Thomas, E.C., Laurie, V.W., (1969) J. Chem. Phys., 50, p. 3512; Beagley, B., Monaghan, J.J., (1970) Trans. Faraday Soc., 66, p. 2745; Holbling, M., Masters, L.S., Flock, M., Baum-gartner, J., Hassler, K., Robertson, H.E., Wann, D.A., (2008) Inorg. Chem., 47 (8), p. 3023; Koch, W., Holthausen, M.C., (2002) A Chemist's Guide to Density Functional Theory, 2nd ed, , Wiley-VCH: Germany

PY - 2009/4/30

Y1 - 2009/4/30

N2 - The molecular structure of trimethylgermane has been determined by gas electron diffraction experiments. Infrared spectra for the gaseous, liquid, and solid phases were also recorded. Parallel and perpendicular polarized Raman spectra for the liquid were measured to obtain depolarization values. The experimental studies were supported by a series of computational calculations using HF, B3LYP, and MP2 methods and a variety of basis sets. The force fields obtained from density functional theory using both B3LYP/6-31G; and B3LYP/ 6-311+G; ; were scaled with both Pulay's SQM methodology and Yoshida's WLS procedure to simulate the vibrational spectra and assist in the assignment of fundamental bands. The Raman intensities were obtained from polarizability derivatives. The vibrational spectra of trimethylgermane were completely assigned on the basis of the experimental data and the theoretical prediction of vibrational frequencies and intensities. © 2009 American Chemical Society.

AB - The molecular structure of trimethylgermane has been determined by gas electron diffraction experiments. Infrared spectra for the gaseous, liquid, and solid phases were also recorded. Parallel and perpendicular polarized Raman spectra for the liquid were measured to obtain depolarization values. The experimental studies were supported by a series of computational calculations using HF, B3LYP, and MP2 methods and a variety of basis sets. The force fields obtained from density functional theory using both B3LYP/6-31G; and B3LYP/ 6-311+G; ; were scaled with both Pulay's SQM methodology and Yoshida's WLS procedure to simulate the vibrational spectra and assist in the assignment of fundamental bands. The Raman intensities were obtained from polarizability derivatives. The vibrational spectra of trimethylgermane were completely assigned on the basis of the experimental data and the theoretical prediction of vibrational frequencies and intensities. © 2009 American Chemical Society.

KW - B3LYP/6-31G

KW - Basis sets

KW - Computational calculations

KW - Experimental data

KW - Experimental studies

KW - Force fields

KW - Fundamental bands

KW - Gas electron diffraction

KW - Infrared spectrum

KW - Polarizability

KW - Polarized Raman spectra

KW - Raman intensities

KW - Solid phasis

KW - Theoretical calculations

KW - Theoretical prediction

KW - Vibrational frequencies

KW - Density functional theory

KW - Electron diffraction

KW - Liquids

KW - Molecular spectroscopy

KW - Molecular structure

KW - Vibrational spectra

KW - Infrared spectroscopy

KW - organometallic compound

KW - trimethylgermane

KW - article

KW - chemical model

KW - chemical structure

KW - chemistry

KW - computer simulation

KW - electron

KW - gas

KW - methodology

KW - near infrared spectroscopy

KW - Raman spectrometry

KW - Computer Simulation

KW - Electrons

KW - Gases

KW - Models, Chemical

KW - Molecular Structure

KW - Organometallic Compounds

KW - Spectroscopy, Near-Infrared

KW - Spectrum Analysis, Raman

U2 - 10.1021/jp810988s

DO - 10.1021/jp810988s

M3 - Article

SN - 1089-5639

VL - 113

SP - 5195

EP - 5204

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 17

ER -