QUANTUM-CHEMICAL CALCULATION OF PYRENE BY METHOD MNDO IN FRAME OF MOLECULAR NONLINEAR MODEL OF GRAPHENE
Quantum-chemical calculation of the molecular model of pyrene has been first performed. Pyrene structure is considered as a molecular model of a new class of carbon materials - graphene by method MNDO. Optimized geometric and electronic structure of this compound is obtained. Acid power of pyrene is theoretically evaluated (pKa = 33). It is established that pyrene pertains to class of very weak acids (pKa> 14).