First quantum-chemical calculation of the molecules of naphthalene and anthracene by AB INITIO method in 6-311G** basis with geometry optimization of all parameters by standard gradient method has been performed. The optimized geometric and electronic structure of these compounds has been obtained. Their acid strengthes (pKa = 37 and 36 respectively) have been theoretically evaluated. We have established that the researched molecules relate to a class of very weak acids (pKa>14).
квантово-химический расчет, метод AB INITIO, нафталин, антрацен, кислотная сила, quantum chemical calculation, method AB INITIO, naphthalene, anthracene, acid strength
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