Abstract
The effect of replacing the hydrogen atoms in thioformaldehyde by halogen atoms (F, Cl) on the ionisation potential of the non-bonding electron is analysed by using the Hellman-Feynman theorem, regarding the nuclear charge of the substituent as a parameter in the many-electron Hamiltonian. The trends predicted by our theory nicely agree with the relevant ionisation potentials computed either by applying Koopmans’ theorem or by the ΔE SCF method. For the carbonyls, avaible experimental data indicate the reliability of our prediction.
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Haque, M.A., Bhattacharyya, S.P. & Banerjee, M. Substituent effect on ionisation potential in a series of related molecules: A theoretical study in a molecular orbital framework. Proc. Indian Acad. Sci. (Chem. Sci.) 90, 407–415 (1981). https://doi.org/10.1007/BF02880852
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DOI: https://doi.org/10.1007/BF02880852