Journal of Physical Chemistry, Vol.98, No.4, 1087-1089, 1994
Pi-Electron Stabilization in Benzocyclobutenes
A series of benzocyclobutenes with increasing ring distortion were studied by 6-31G* Hartree-Fock calculations. The a electrons show increasing stability relative to those in the corresponding methyl-substituted benzene systems. The result is in accord with the photoelectron spectroscopy and the notion that a electrons in benzene disfavor the symmetric structure.
Keywords:DRIVING FORCE;DELOCALIZATION;BOND;PI;ABINITIO;PHOTOELECTRON;MOLECULES;CHEMISTRY;BENZENES;SPECTRA