Abstract
The action of a strong electric field on conjugated π systems is studied within the method of full configuration interaction. The behavior of systems in the field is analyzed by means of the electron unpairing measure: the number N eff of effectively unpaired electrons. For N eff formal asymptotic rules are derived, which correspond to extreme values of the external field. Field induced biradicaloid π states are studied in detail.
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Original Russian Text Copyright © 2013 by A. V. Luzanov
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Translated from Zhurnal Strukturnoi Khimii, Vol. 54, No. 5, pp. 797–804, September–October, 2013.
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Luzanov, A.V. π-system in a strong electric field. Analysis of electron unpairing. J Struct Chem 54, 835–842 (2013). https://doi.org/10.1134/S0022476613050016
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DOI: https://doi.org/10.1134/S0022476613050016