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Steric effects on the singlet-triplet energy gaps of five-membered ring R2C4H2M

  • Structure of Matter and Quantum Chemistry
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Abstract

Thermal internal energy gaps, ΔE s−t; enthalpy gaps, ΔH s−t; Gibbs free energy gaps, ΔD s−t, between singlet (s) and triplet (t) states of R2C4H2M (M = C, Si, and Ge) were calculated at B3LYP/6-311++G** level of theory. The ΔG s−t of R2C4H2C was increased in the order (in kcal/mol): R = −CH3 (−10.51) > −H (−9.59) > i-Pr (−9.51) > t-Bu (−8.98). While, the ΔG s−t of R2C4H2Si and R2C4H2Ge were increased in the order (in kcal/mol): −CH3 (17.01) > i-Pr (15.30) > −H (15.26) > t-Bu (14.35) and -H (22.79) > −CH3 (22.69) > i-Pr (21.66) > t-Bu (21.01), respectively.

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Authors and Affiliations

  1. Payame Noor University, Zanjan, Iran

    E. Vessally

  2. Departrnent of Chemistry, University of Ilam, Ilam, Iran

    M. Nikoorazm, A. Esmaili & H. Ghoudarzi Afshar

Authors
  1. E. Vessally
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  2. M. Nikoorazm
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  3. A. Esmaili
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  4. H. Ghoudarzi Afshar
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Correspondence to E. Vessally.

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Vessally, E., Nikoorazm, M., Esmaili, A. et al. Steric effects on the singlet-triplet energy gaps of five-membered ring R2C4H2M. Russ. J. Phys. Chem. 85, 631–635 (2011). https://doi.org/10.1134/S0036024411040285

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