Theoretic Prediction of Heat Decomposition Stability for General Organic Molecular or Drug
Ding Xiao · 2012
Density functional theory(DFT) calculations at the B3LYP/6-31G+(d,p) level were carried out for 32 random selected compounds in training set and 43 ones in testing set after determining the experimental half decomposition temperature T_d(1/2) or partial ones from literature.The calculated quantum chemical descriptors were used to construct quantitative structure-property relationship(QSPR) models of quadrupole moments(Q_ii) parameters with the molar thermal decomposition function Y_d(1/2).The equation of QSPR is Y_d(1/2)=-8.65747-3.8954Q_ii for training set possessing a correlation coefficient of r2=-0.99297,cross validation XV-r2=0.99188 and F-test=4237.343321.Further,the proposed model is validated by examining 43 compounds in testing set with a correlation coefficient of 0.92304 between prediction and experiment T_d(1/2) values and a correlation coefficient of 0.99345 between prediction and experiment Y_d values.The selected compounds rank well with a certain space distribution of structure descriptors.The developed equation can be used to predict the heat decomposition stability for new designed or synthesized compounds or drugs in virtual screening.