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Molecular structures of reactants were characterized by molecular electronegativity distance vector (VHMED) considering hydrogen association. A reasonable molecular modeling equation with 4-parameters was achieved for quantitative structure-property/activity relationship (QSPR/QSAR) by stepwise multiple regression (SMR) that the variable was introduced item by item in significant level order. A high correlation coefficient (R = 0.980) demonstrates that the mo- del is able to well express a quantitative relation between stereoselectivity and the reactant struc- tures as quantitative structure-reactivity/stereoselectivity relationship (QSRR/QSSR). The multiple correlation coefficient (RCV = 0.964) was tested through cross-validation with the leave-one-out (LOO) procedure. The above results show that the model possesses high estimation stability and good prediction ability between the amount of both cis and trans isomers in products and reactants.
Molecular structures of reactants were characterized by molecular electronegativity distance vector (VHMED) considering hydrogen association. A reasonable molecular modeling equation with 4-parameters was achieved for quantitative structure-property / activity relationship (QSPR / QSAR) by stepwise multiple regression the variable was introduced item by item in significant level order. A high correlation coefficient (R = 0.980) demonstrates that the mo- del is able to well express a quantitative relation between stereoselectivity and the reactant structure as quantitative structure-reactivity / stereoselectivity The multiple correlation coefficient (RCV = 0.964) was tested through cross-validation with the leave-one-out (LOO) procedure. The above results show that the model possesses high estimation stability and good prediction ability between the amount of both cis and trans isomers in products and reactants.