Autocorrelation of Topological Structure

Autocorrelation of Topological Structure Moreau and Broto [24,25] have suggested the autocorrelation vector of a molecular graph as the source for molecular descriptors. This method assumes that each atom i in the graph is uniquely associated with a numeric quantity, qit such as the atomic number, atomic mass, (v)(, (ds), Sv, or electronegativity. The intrinsic atom values of the electrotopological state [26] and the atomic Rd and log Kow parameters [27,28] are other potential atomic descriptors suitable to construct autocorrelation vectors. Generally, the fcth element of the autocorrelation vector is defined as 

General an Index The general a -index (GAI) applies to molecules that contain heteroatoms, multiple bonds, and cis/rrans-specified double-bond locations [30], This approach is based on the orbital interaction graph of linked atoms (OIGLA) and the orbital interaction matrix of linked atoms (OIMLA). The GAI is computed as the absolute value of the determinant of OIMLA  

GAI calculation has been demonstrated for dimethyl methylphosphonate and has been applied to quantitative structure-density correlations for organophosphorus compounds [30]. For an introduction to other quantum-chemical indices, the review of Balasubramanian [31] should be consulted. Ab initio descriptors used in the GIPF approach (see Section 1.5) have been discussed by Murray, et al. [32]. 

Harary, F., Proof Techniques in Graph Theory, 1969. San Drego, CA Academic Press. 

Trinajstic, N., Chemical Graph Theory, 1983. Boca Raton, FL CRC Press. 

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