ABSTRACT
The aim of this work is a study of electronic structure of molecules dekacene, eicosacene, and theoretical estimation of its acid power by quantum-chemical method MNDO within the framework of molecular graphene model, which was discovered by Novoselov and Game in 2004.1
The calculation was done with optimization of all parameters by standard gradient method built-in in PC GAMESS.2 The calculation was executed in approach the insulated molecule in gas phase. Program MacMolPlt was used for visual presentation of the model of the molecule.3
