QSPR studies on Ozonolysis Rate Constants using MSEP method

초록

In this work, ozonolysis rate constants of 39 aromatic compounds were studied using QSPR method developed in our lab. All the molecular structures were optimized using the B3LYP/6-31G(d) method and verified as minima from the vibrational frequency calculations. Molecular descriptors were derived from these structures using the molecular surface electrostatic potential method (MSEP). Linear correlations were tried using in-house package. The regression coefficient (R2) for 4 descriptor model is 0.902 and increases to 0.941 when one additional descriptor was added to the model. This work shows that our MSEP model developed for QSPR study on high energy density materials (HEDM) can also be used to predict reaction rates with considerable accuracy.