Jump to main content
Jump to site search

Issue 10, 2014
Previous Article Next Article

Novel germanetellones: XYGe<img border='0' src='http://www.rsc.org/images/entities/h2_char_e001.gif' alt='[double bond, length as m-dash]'/>Te (X, Y = H, F, Cl, Br, I and CN) – structures and energetics. Comparison with the first synthetic successes

Author affiliations

Abstract

No stable germanetellone was described until Tbt(Dis)Ge[double bond, length as m-dash]Te and Tbt(Tip)Ge[double bond, length as m-dash]Te (Tbt = 2,4,6-tris[bis(trimethylsilyl)methyl]phenyl, Dis = bis(trimethylsilyl)methyl and Tip = 2,4,6-triisopropylphenyl) were reported in 1997. Following these initial experiments, there has arisen considerable interest in Ge[double bond, length as m-dash]Te systems. An obvious question is: why have the simple XYGe[double bond, length as m-dash]Te (X, Y = H, F, Cl, Br, I and CN) molecules not yet been isolated? In view of the present situation, theoretical information may be of great help for further advances in germanetellone chemistry. A systematic investigation of the XYGe[double bond, length as m-dash]Te molecules is carried out using the second order Møller−Plesset perturbation theory (MP2) and density functional theory (DFT). The structures and energetics, including ionization potentials (IPad and IPad(ZPVE)), four different forms of neutral–anion separations (EAad, EAad(ZPVE), VEA and VDE) and the singlet–triplet gaps, are reported. The electronegativity (χ) reactivity descriptor for the halogens (F, Cl, Br and I) and the natural charge separations of the Ge[double bond, length as m-dash]Te moiety are used to assess the interrelated properties of germanetellone and its derivatives. The results are analyzed, discussed and compared with analogous studies of telluroformaldehyde, silanetellone and their derivatives. The thermodynamic viabilities of some of the novel germanetellones have also been evaluated in terms of the bond dissociation enthalpies of Tbt(Dis)Ge[double bond, length as m-dash]Te and Tbt(Tip)Ge[double bond, length as m-dash]Te. The simple mono-substituted germanetellones appear to be slightly more thermodynamically favored than Tbt(Dis)Ge[double bond, length as m-dash]Te and Tbt(Tip)Ge[double bond, length as m-dash]Te, since the bond dissociation enthalpies of these kinetically stabilized germanetellones are about 28 and 51 kcal mol−1 lower, respectively.

Graphical abstract: Novel germanetellones: XYGe<img border='0' src='http://www.rsc.org/images/entities/char_e001.gif' alt='[double bond, length as m-dash]'/>Te (X, Y = H, F, Cl, Br, I and CN) – structures and energetics. Comparison with the first synthetic successes

Back to tab navigation

Supplementary files

Publication details

The article was received on 21 Aug 2013, accepted on 18 Dec 2013 and first published on 19 Dec 2013


Article type: Paper
DOI: 10.1039/C3DT52294F
Citation: Dalton Trans., 2014,43, 4151-4162
  •   Request permissions

    Novel germanetellones: XYGe<img border='0' src='http://www.rsc.org/images/entities/h2_char_e001.gif' alt='[double bond, length as m-dash]'/>Te (X, Y = H, F, Cl, Br, I and CN) – structures and energetics. Comparison with the first synthetic successes

    N. B. Jaufeerally, H. H. Abdallah, P. Ramasami and H. F. Schaefer III, Dalton Trans., 2014, 43, 4151
    DOI: 10.1039/C3DT52294F

Search articles by author

Spotlight

Advertisements