Extension of Ugi's Scheme for Model-Driven Classification of Chemical Reactions

B.E. Matrix for Representation of Chemical Reaction

A chemical compound can be represented by graph (Trinajstic,1992) known as molecular graph(Beck et. al.,1969). In this type of graph, the atoms or components of chemical compounds are represented by nodes in the graph and bonds present in the chemical compound are represented by edges in the graph. Bond electron matrices are matrix representation of this molecular graph. The bond-electron matrix (BE-matrix) was introduced in the Dugundji-Ugi model (Dugundgi & Ugi, 1973) . Suppose a molecular graph contains n nodes, thus the bond electron matrix will be of size n x n (Ivanciuc, 2003). The entries in the bond-electron matrices represent the type of bond present in between the several atoms or components in the chemical compound. Such bond-electron matrices (BE-matrix) have been widely used (Mandal & Pal, 2013; Leber et. al., 2009; Bharatam et. al. 2008). In this paper we have worked on Model driven classification of chemical reactions using Bond-electron matrices.

The representation of BE matrix for acetic acid in Figure 1 is shown in Table 1. The 0th row/column in the BE-matrix of Table 1 represents each atom of the chemical compound/molecule. Bond order is represented by the off-diagonal elements between the corresponding row and column atoms or components and the number of free electrons of the corresponding atom is shown in the left to right diagonal elements (e.g., O6 = 4 in Table 1).

Figure 1.

Acetic acid with free electrons where each electron pair is indicated by a line