Dear Fellows,
I want to perform quantum chemical calculations for silica gel. According to one study, monosilicic acid, Si(OH)4, and disilicic acid, (HO)3SiOSi(OH)3, are the most stable and suitable geometries to be optimized. I am confused, What is the most suitable option to be considered?
Please help
Dear Sir. Concerning your issue about determination of quantum chemical calculations for silica gel. Quantum calculations of rings and chains containing up to six hydrolized silica tetrahedra have been made using intermediate neglect of differential overlap (INDO) molecular orbital theory. Differences in molecular energies between rings and chains appears to be responsible for limiting the growth of particles in the sol prior to gelation. Changes in the structure and molecular energies of a 4-membered silicon ring with adsorption and desorption of H2O indicates a possible mechanism for the observed dilotometric behavior of porous Type VI sol-gel silica. I think the following below links may help you in your analysis:
http://www.sciencedirect.com/science/article/pii/002230939090103S
https://link.springer.com/article/10.1007/BF02062183
http://journals.sagepub.com/doi/pdf/10.1260/026361706781388978
Thanks
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