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Bonding analysis of telluroketones H2A = Te (A = C, Si, Ge)

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Abstract

Quantum chemical calculations using density functional theory BP86/def2-TZVPP and ab initio methods at CCSD(T)/def2-TZVPP have been carried for the telluroketones H2A=Te (A = C, Si, Ge). DFT calculations have also been carried out for the ketones H2C=E (E = O, S, Se, Te) and for the complexes NHC → [H2A=Te] → B(C6F5)3. The nature of the bonding has been investigated with charge- and energy decomposition analyses. The calculated bond dissociation energies for the double bonds of the H2C = E and H2A = Te molecules show the expected trends O > S > Se > Te for atom E and C > Si > Ge for atom A. Complexation of the telluroketones in NHC → [H2A = Te] → B(C6F5)3 leads to longer and weaker A-Te bonds which exhibit the surprising trend for the bond dissociation energy Si > Ge > C. The contribution of the π bonding in H2A = Te increases for the heavier atoms with the sequence C < Si < Ge.

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Notes

  1. The calculated bond length and the bonding analysis indicates that the A–Te bonds in the complexes are single bonds. We keep the formal notation with double bonds NHC→[H2A=Te]→B(C6F5)3, which sketches the bonding situation between the isolated fragments. For a discussion of using arrows for chemical bonds.

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Acknowledgments

N.J. and P.R. acknowledge the facilities offered by the University of Mauritius and the Tertiary Education Commission of Mauritius. P.R. is also grateful to the financial support from German academic exchange service (DAAD). P.J. and G.F. acknowledge financial support by the Deutsche Forschungsgemeinschaft.

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Authors and Affiliations

  1. Computational Chemistry Group, Department of Chemistry, University of Mauritius, Réduit, Mauritius

    Naziah B. Jaufeerally & Ponnadurai Ramasami

  2. Fachbereich Chemie, Philipps-Universität Marburg, 35032, Marburg, Germany

    Paul Jerabek & Gernot Frenking

Authors
  1. Naziah B. Jaufeerally
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  2. Ponnadurai Ramasami
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  3. Paul Jerabek
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  4. Gernot Frenking
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Corresponding authors

Correspondence to Ponnadurai Ramasami or Gernot Frenking.

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This paper belongs to a Topical Collection on the occasion of Prof. Tim Clark’s 65th birthday

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Jaufeerally, N.B., Ramasami, P., Jerabek, P. et al. Bonding analysis of telluroketones H2A = Te (A = C, Si, Ge). J Mol Model 20, 2433 (2014). https://doi.org/10.1007/s00894-014-2433-z

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