QSAR and QSPR STUDYBIS-Michael Addition Reaction of Active Methylene Compounds to Conjugated Alkenes by Silica Nanoparticle
In this study, we used the electronic properties of reactant and products to derive QSAR models. The QSAR model developed in this study can provide a useful tool to predict the yield reaction proportion of the time (Yield Index) new reactions and also to design new reactions with high yield reaction by nano catalysts. Multiple linear regression (MLR) was used to perform the QSAR analysis. A multi-parametric equation containing maximum tow descriptors at b3lyp/6-31G* method with good statistical qualities(R = 0.944, R2test=0.891, R2 adj = 0.874, F = 53.153,N= 14)was obtained by M LR using stepwise method. Modeling of Yield index ofbis-Michael Addition reaction of active methylene compounds to conjugated alkenes by silica nanoparticle.
Keywords - QSAR, Yield Index, MLR, Michael Additionreaction, Nano Catalyst