engleski

The conjugated-circuit model: application to benzenoid hydrocarbons

The conjugated-circuit model is presented and its application to benzenoid hydrocarbons is described. The set of conjugated circuits is truncated at those around three hexagons and these are used for computing the resonance energies (RE) of benzenoids. The concept of benzenoidicity defined in terms of conjugated circuits is also presented. Clar's concept of fully benzenoid hexagonal structures is extended to fully naphthalenoid structures and is further generalized to the concept of fully arenoid hexagonal structures. A comparison is given between the conjugated-circuit model and several other theoretical models for computing the REs of benzenoid hydrocarbons. ☆ Reported in part at the IUPAC International Symposium on the Electronic Structure and Properties of Molecules and Crystals, (Cavtat, Croatia, August 29–September 3, 1988).

conjugated-circuit model ; resonance energies (RE)

nije evidentirano