Substituent effect on ionisation potential in a series of related molecules: A theoretical study in a molecular orbital framework |
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Authors: | Md Azizul Haque S P Bhattacharyya Manas Banerjee |
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Affiliation: | (1) Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, 700 032 Calcutta, India;(2) Department of Chemistry, University of Burdwan, 713 104 Burdwan, India |
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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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Keywords: | Perfluro effect substituent effects ionisation potential molecular orbital framework thioformaldehyde halogen atoms |
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