π-SYSTEM IN A STRONG ELECTRIC FIELD. ANALYSIS OF ELECTRON UNPAIRING
A. V. Luzanov
Institute for Single Crystals, National Academy of Sciences of Ukraine, Ukraine, Kharkiv
Keywords: full configuration interaction, electron unpairing index, biradicality, aromaticity, antiaromaticity
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 Neff of effectively unpaired electrons. For Neff formal asymptotic rules are derived, which correspond to extreme values of the external field. Field induced biradicaloid π-states are studied in detail.
|
