First quantum-chemical calculation of the molecule of hexoprenaline by MNDO and DFT-PBE0/6-311G** 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 ofweak acids (9
квантово-химический расчет, MNDO, DFT-PBE0/6-311G**, гексопреналин, кислотная сила, quantim-chemical calculation, MNDO, DFT-PBE0/6-311G**, hexoprenaline, acid strength
1. Pinder RM, Brogden RN, Speight TM, Avery GS. Hexoprenaline: a review of its pharmacological properties and therapeutic efficacy with particular reference to asthma. Drugs. 1977 Jul;14(1):1-28. PMID 195789
2. http://ru.wikipedia.org/wiki/Geksoprenalin
3. M.W. Shmidt, K.K. Baldrosge, J.A. Elbert, M.S. Gordon, J.H. Enseh, S.Koseki, N.Matsvnaga., K.A. Nguyen, S. J. SU, andanothers. J. Comput. Chem.14, 1347-1363, (1993).
4. Bode, B. M. andGordon, M. S. J. Mol. GraphicsMod., 16, 1998, 133-138.
5. Babkin V.A., Fedunov R.G., Minsker K.S. and anothers. Oxidation communication, 2002, №1, 25, 21-47.
6. Babkin V.A., Andreev D.S., Ignatov A.V., Belousova V.S., Stoyanov O.V., Zaikov G.E. Geksoprenalin. Geometricheskoe i elektronnoe stroenie. Kislotnaya sila // Vestnik Kazan. tehnol. un-ta. 2014, T.17, №11, S.13-15.
