First quantum-chemical calculation of the SiO 2-CаО system by PM3 method with geometry optimization of all parameters by standard gradient method has been performed. The optimized geometric and electronic structure of this compound has been obtained. Its acid strength (pKa=5) has been theoretically evaluated.We have established that the molecule of hexoprenaline relates to a class of average acids(4.5<рКа<9).
квантово-химический расчет, метод PM3, конформер, молекулярная модель, кислотная сила, quantim-chemical calculation, method PM3, conformer, molecular model, acid strength
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