Vibrational spectra and electronic structure of germatranols (HO) 4 - N Ge(OCH2CH2)nNR3 - N (R = H; N = 1-3) with transannular Gea⋯N bonding

I.S. Ignatyev, G.S. Samokhin, T.A. Kochina, V.V. Belyaeva, S.Y. Khaikin, M. Montejo, J.J.L. González, M.G. Voronkov

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Abstract

Series of germatrane compounds with OH functionality and Gea⋯N transannular bonding, i.e. 1-germatranol (I), 1,1-quasigermatranol (II) and 1,1,1-hypogermatranol (III) with general formula (HO)4 - nGe(OCH 2CH2)nNR3 - n (R = H, Me; n = 1-3) are synthetized and their solid state IR spectra are recorded. Equilibrium structures and vibrational spectra of monomeric and centrosymmetric dimeric species of these compounds are predicted by the DFT B3LYP/aug-cc-pVDZ method. The assignment of the vibrational spectra of I-III was carried out based on theoretical IR spectra scaled with factors obtained earlier for halogermatranes to take account of the substantial and systematic discrepancy between Gea⋯N interatomic distance of the gas phase and theoretical predictions on the one hand and X-ray solid state data on the other. Dimeric models provide a good agreement between experimental and predicted frequencies, including GeOH bending modes, of I, crystalline state of which is formed by dimers, and slightly worse for II, in
Original languageEnglish
Pages (from-to)62-68
Number of pages7
JournalJournal of Organometallic Chemistry
Volume747
DOIs
Publication statusPublished - 2013

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    Ignatyev, I. S., Samokhin, G. S., Kochina, T. A., Belyaeva, V. V., Khaikin, S. Y., Montejo, M., González, J. J. L., & Voronkov, M. G. (2013). Vibrational spectra and electronic structure of germatranols (HO) 4 - N Ge(OCH2CH2)nNR3 - N (R = H; N = 1-3) with transannular Gea⋯N bonding. Journal of Organometallic Chemistry, 747, 62-68. https://doi.org/10.1016/j.jorganchem.2012.12.036