Applications of the molecular orbital graph theory: A topological method to calculate aN–K based on aN

A formula of the coefficient aN–K of the eigenpolynomials connected with the zero-order term's coefficient of the eigenpolynomials corresponding the k-order-induced subgraph's molecular fragments has been induced. From this formula, aN–K can be calculated and the contributions of the induced subgraph's molecular fragments to the stability and reactivity of the molecules are revealed. © 1994 John Wiley & Sons, Inc.