Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species

  • Naziah B. Jaufeerally
  • Hassan H. Abdallah
  • Ponnadurai Ramasami
  • Henry F. Schaefer III
Regular Article
Part of the following topical collections:
  1. Jemmis Festschrift Collection


A systematic investigation of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species is carried out using the second-order Møller–Plesset perturbation theory and density functional theory. The basis sets used for all atoms (except iodine and tellurium) in this work are of double-ζ plus polarization quality with additional s- and p-type diffuse functions and denoted DZP++. The LANL2DZdp ECP and 6-311G(d,p) basis sets are used for tellurium and iodine. Vibrational frequency analyses are performed to evaluate zero-point energy corrections and to determine the nature of the stationary points located. The ionization potentials (IPad and IPad(ZPVE)), the four different forms of neutral–anion separations (EAad, EAad(ZPVE), VEA and VDE), the singlet–triplet splittings as well as the HOMO–LUMO gaps are predicted. The electronegativity (χ) reactivity descriptor for the halogens (F, Cl, Br and I) and the calculated Mulliken’s electronegativity are used as tools to assess the interrelated properties of these telluroformaldehyde derivatives. The predicted IPad(ZPVE) values with the B3LYP functional range from 7.89 [I2CTe] to 9.16 eV [F(NC)CTe], the EAad(ZPVE) ranges from 1.29 [I2CTe] to 3.34 eV [(NC)2CTe], the singlet–triplet splitting ranges from 0.64 [H(NC)CTe)] to 1.85 eV [F2CTe], and the HOMO–LUMO gap ranges from 2.21 [H(NC)CTe] to 3.42 eV [F2CTe]. The HOMO–LUMO gap is found to be proportional to the singlet–triplet splitting. The results obtained are critically analyzed and discussed. This research is also compared with analogous studies of formaldehyde, thioformaldehyde and selenoformadehyde.

Graphical Abstract


Telluroformaldehyde Ionization potential Electron affinity Singlet-Triplet gap HOMO-LUMO gap 



The research has been supported by the Mauritius Tertiary Education Commission (TEC). We acknowledge the use of the facilities at the University of Mauritius, the School of Chemical Sciences, Universiti Sains Malaysia, Penang, Malaysia, and the Center for Computational Quantum Chemistry (CCQC) at the University of Georgia. The authors are grateful to the anonymous reviewers for their help in improving the manuscript. This paper is dedicated to Professor E. D. Jemmis: gentleman, friend and uniquely gifted scholar.

Supplementary material

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Supplementary material 1 (DOC 29 kb)
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Supplementary material 2 (DOC 2575 kb)


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Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  1. 1.Computational Chemistry Group, Department of ChemistryUniversity of MauritiusRéduitMauritius
  2. 2.School of Chemical SciencesUniversiti Sains MalaysiaPenangMalaysia
  3. 3.Center for Computational Quantum ChemistryUniversity of GeorgiaAthensUSA

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