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Modeling Parameters of Interest in Sol-Gel Process (pp. 319-325) $45.00
Authors:  Adrian Beteringhe, Maria Zaharescu, and Virgil Badescu
Abstract:
In this study DFT method involving the hybrid density functional (B3LYP) and 6-31G(d) basis set isused to estimate molecular first hyperpolarizability () and dipole moment (g) for the molecular species identified in the first stage of hydrolysis - polycondensation processes and the initial composition of the reaction mixture: Alkoxide: Water: EtOH = 1: 1: 1.75 (HCl, pH = 3.5) (alkoxide = TEOS (tetraethoxysilane)). A comparative study was realized involving the and g values obtained by DFT method and those calculated using two QSPR (Quantitative Structure V Property Relationship) models (equations 4 and 5) obtained by correlation of ҃nand g values obtained by DFT method with the molecular descriptors implemented in the CODESSA program. The QSPR models with four descriptors (equations 4 and 5) have good predictive power and can be used to predict the and g values for other species obtained in sol-gel process. 


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Modeling Parameters of Interest in Sol-Gel Process (pp. 319-325)