QSPR/QSAR Study of Mercaptans by Quantum Topological Method

Abstract

A new molecular quantum topological index QT was constructed by molecular topological methods and quantum mechanics (QM), which together with Gibbs free energy(G), Constant volume mole hot melting(CV) that were calculated by density functional theory (DFT) at the B3LYP/6-31G(d) level of theory for mercaptans. Index QT can not only efficiently distinguish molecular structures of mercaptans, but also possess good applications of QSPR/QSAR (quantitative structure-property/activity relationships). And most of the correlation coefficients of the models were over 0.99. The LOO CV (leave-one-out cross-validation) method was used to testify the stability and predictive ability of the models. The validation results verified the good stability and predictive ability of the models employing the cross-validation parameters: RCV, SCVand FCV, which demonstrated the wide potential of the index QT for applications to QSPR/ QSAR.