chapter  13
14 Pages

13. Geometric and Electronic Structure of the Models of Dekacene and Eicocene Within the Framework of Molecular Graphene Model

ByV. A. Babkin, V. V. Trifonov, V. Yu. Dmitriev, D. S. Andreev, A. V. Ignatov, E. S. Titova, O. V. Stoyanov, and G. E. Zaikov

Abstract ................................................................................................. 366 13.1 Aims and Backgrounds .............................................................. 366 13.2 Methodical Part .......................................................................... 366 13.3 The Results of the Calculation and Discussion .......................... 366 Keywords .............................................................................................. 377 References ............................................................................................. 377

ABSTRACT

Quantum-chemical calculation of molecules dekacene, eicocene was done by method MNDO. Optimized by all parameters geometric and electronic structures of these compounds was received. Each of these molecular models has a universal factor of acidity equal to 33 (pKa=33). They all pertain to class of very weak Н-acids (рКа>14).