ENTROPY PREDICTION OF BENZENE DERIVATIVES USING TOPOLOGICAL INDICES
Seyed Hossein HOSSEINI, Fatemeh Shafiei · Studia Universitatis Babeș-Bolyai Chemia · 2017
In this study, a QSPR study relating topological indices to the entropy of 69 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.