Abstract
The applicability of a modified form of Linderberg’s relation containing an adjustable parameter is tested by calculating the singlet transition energies of a large number of heteroaromatic systems. It is found that for best fit the parameter has to be varied according to the nature of the heteroatom. This finding is in agreement with the analysis reported earlier of a model one-electron two-inequivalent centre system. However, since the individual parameters do not show large deviation from unity, a simple alternative is explored in which the original Linderberg relation is preserved but the ionisation potential is adjusted. Results on systems containing nitrogen, oxygen and fluorine as heteroatoms are presented in support of the alternate scheme.
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Sane, K., Sane, K.V. Semiempirical investigation of Linderberg’s relation in heteroaromatic systems. Proc. Indian Acad. Sci. 86, 81–85 (1977). https://doi.org/10.1007/BF03046655
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DOI: https://doi.org/10.1007/BF03046655