NDLI: Novel germanetellones: XYGe=Te (X, Y = H, F, Cl, Br, I and CN) – structures and energetics. Comparison with the first synthetic successes

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Jaufeerally, Naziah B. Abdallah, Hassan H. Ramasami, Ponnadurai Schaefer, Henry F.
Description	Author Affiliation: Jaufeerally NB ( Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, Mauritius.)
Abstract	No stable germanetellone was described until Tbt(Dis)Ge=Te and Tbt(Tip)Ge=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=Te systems. An obvious question is: why have the simple XYGe=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=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 $(IP_{ad}$ and $IP_{ad(ZPVE)}),$ four different forms of neutral–anion separations $(EA_{ad},$ $EA_{ad(ZPVE)},$ 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=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=Te and Tbt(Tip)Ge=Te. The simple mono-substituted germanetellones appear to be slightly more thermodynamically favored than Tbt(Dis)Ge=Te and Tbt(Tip)Ge=Te, since the bond dissociation enthalpies of these kinetically stabilized germanetellones are about 28 and 51 kcal $mol^{−1}$ lower, respectively. =
ISSN	14779226
Issue Number	10
Journal	Dalton Trans.
Volume Number	43
e-ISSN	13645447
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2014-03-14
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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