Mathematical-Chemical Investigation of some Chloranhydrides of Carboxylic Acids

摘要

Mathematical chemistry is a new branch of modern theoretical chemistry. By application of the categories of higher algebra (groups, graphs, matrices and etc) it investigates the problems of structural chemistry (molecules and their transformations). Mathematical-chemical investigation of some chloranhydrides of carboxylic acides was carried out within the scope of quasi-ANB-matrices method. The diagonal elements of quasi -ANB - matrix are the sums of the atomic numbers of those chemical elements, which the structural fragments of the molecule contain, nondiagonal ones are the multiplicities of the chemical bonds between the structural fragments. Thus quasi-ANB-matrices are constructed on the basis of molecular models. The decimal logarithm of the value of the determinant of quasi-ANB-matrix is effective molecular descriptor (topologic index) for construction of the correlation equations of "structure-properties" type. Three correlation equations were constructed. Correlations are satisfactory. Shannon's information entropies were calculated for these compounds.