First quantum-chemical calculation of the molecule of hexoprenaline by MNDO and AM1 methods 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=11) has been theoretically evaluated.We have established that the molecule of hexoprenaline relates to a class of weak acids(9
квантово-химический расчет, MNDO, AM1, гексопреналин, кислотная сила, quantim-chemical calculation, MNDO, AM1, hexoprenaline, acid strength
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