Quantum chemical calculation of molecules of indene and 7-methylindene is executed by PM3 and AM1 methods with optimizationof allparameters by standardgradient method. The optimized structure of this compoundsis received. The connection formule of universal acidity (pKa) and maximum chargeon the hydrogen atomH-acid forPM3method. Theiracidstrength is theoreticallyevaluated.It is found that themoleculeindeneand classifiedvery weakH-acids. It is recommendedto performtheoretical evaluationof indenes’ acidstrengthwith PM 3 method.
инден, кислотная сила, pKa, квантово-химический расчёт, метод AM1, метод РМ3, indene, acid strength, pKa, quantum chemical calculation, AM1 method, PM3 method
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