Chemical Substitution Treated by Partitioning in the Huuml;ckel Approximation

摘要

A scheme is presented for the discussion of the effects of chemical substitution on onehyphen;electron energies and LCAO molecular orbitals in the simple Huuml;ckel approximation. The method is based upon a partitioning of the Hamiltonian matrix corresponding to the physical division of the system into molecule and substituent interacting through one bond. Graphical methods are developed and a series of hypothetical substituted benzenes are considered as examples.