The novel quantum topological indices PY1,2were 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 PY1,2and the thermodynamic properties (fHθ, fGθand ΔfGRθ) 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 coe...
