Predicting the entropy of benzene derivatives Using Topological Indices and Quantitative Structure Property Relationship
کد مقاله : 1048-PHYSCHEM20
بیژن بیژنی، فاطمه شفیعی *
چکیده مقاله:
Abstract: Topological indices are digital values that are assigned based on chemical composition. These values are purported to correlate chemical structures with various chemical and physical properties. They have been successfully used to construct effective and useful mathematical methods to establish clear relationships between structural data and the physicochemical properties of these materials.
In this study, a QSPR study relating topological indices to the entropy of 113 benzene derivatives is reported. The entropy values were calculated at HF level of theory (6-31 G basis sets) by Gussian 98. Multiple linear regression (MLR) provided good models with three to seven independent variables. The best model obtained is based on three descriptors: Randić, Wiener and Szeged topological indices, with values of the correlation coefficient(r=0.927), the standard error (s= 16.430J/mol) and the adjusted correlation coefficient was calculated as 0.859.
کلیدواژه ها:
Keywords: Topological indices; benzene derivatives; QSPR; MLR method.
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