Wholesale Molecular Orbital Calculation of Arbitrary Conjugated Systems and Their Metabolic Intermediates

Based upon the wholesate molecular orbital calculation (WMO) and characteristic number, a linear notation of polycyclic aromatic hydrocarbons put forward by one of present authors, a linear notation system containing all the topologic information for arbitary conjugated systems, has been formulated in this laboratory. The linear notation system, i.e.characteristic number named by us, may express the chemical structure formula of the acyclic compound, condensed or assembly benzenoid and non-benzenoid systems and their heteroatom analogues as well as their substituted derivatives. The strategy and method of formulating the Hckel matrix and Fock matrix automatically from this brief but comprehensive linear notation on computer, have been worked out. Therefore, a algorithm suitable to all conjugated systems and applicable, in principle, to any self-consistent field molecular orbital calculation without matrix input, has been formulated in this laboratory.