Variable connectivity model for determination of pK[sub]a values for selected organic acids
Year: 2007
Type: article
Abstract: A variable anti-connectivity topological index was optimized for the modeling of pKa values. The variable anti-connec-tivity index of order one showed superior modeling capabilities compared to ordinary variable connectivity index of the same order because it is capable to account for the combination of positive and negative contributions for the molecular descriptor in structure-property-relationship. Additionally we examined functional dependence of individual bond con-tributions on modeling property by varying also the exponent appearing in connectivity index. Such variation did not make significant improvements of the calculated results.
Authors: Matevž Pompe, Milan Randić
Language: English
Subfield: Discrete Mathematics and Combinatorics
Field: Mathematics
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2538633424