QSPR/QSAR Study on Mercaptans by Quantum Topological Method
Xiaozhi Yang · Journal of University of South China · 2009
20 molecules of mercaptans were structural optimized and calculated by using density functional theory(DFT) at the B3LYP/6-31+G(d) level of theory.In order to depict the quantum topological change rules of mercaptans,a new molecular quantum topological index QT was constructed by the method which is to introduce some calculated results of quantum chemistry into the structure of molecules together with Gibbs free energy(G),Constant volume mole hot melting(CV) calculated by density functional theory(DFT).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,resonable and predictive ability of the models.And this method can be widely used in QSPR/QSAR study.