Quantum topological method studies on the thermodynamic properties of polychlorinated phenoxazines

摘要

The novel quantum topological indices PY_(1,2) were derived from molecular structure combined with the effect of atom space, the character of bonding atoms (such as equilibrium electro-negativity) and the branching effect between the atoms. The quantitative structure-property relationships (QSPRs) were proposed between PY_(1,2) and the thermodynamic properties (?_fH~θ, ?_fG~θ and ?_fG_R~θ) of phenoxazine (Phx) and 135 kinds of polychlorinated phenoxazines (PCPXs), by Multiple linear regression (MLR) analysis method. The high-quality prediction models were evidenced by the correlation coefficient R, the standard error of estimate S, the Fisher statistic value and the cross-validated correlation coefficient RCV. With the new QSPR model, we are able to predict a wide range of thermodynamic properties of an extensive number of molecules. And the model is statistically significant and shows good stability for data variation as tested by the leave-one-out cross-validation (LOO-CV).