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

Research output: Contribution to journalArticlepeer-review


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 languageUndefined/Unknown
Pages (from-to)5195-5204
Number of pages10
JournalJournal of Physical Chemistry A
Issue number17
Publication statusPublished - 30 Apr 2009

Bibliographical note

Export Date: 1 October 2013

Source: Scopus


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:

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


  • 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

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