Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002



PAH Molecules of the Belt and Moebius types


Jan Cz. Dobrowolski1,2 and Michał H. Jamróz1


1Industrial Chemistry Research Institute, 8 Rydygiera Street, 01-793 Warsaw, Poland


2Drug Institute 30/34 Chełmska Street, 00-725 Warsaw, Poland




The non-planar catacondensed PAHs of the belt and Möbius types, composed of six-membered rings only, were enumerated based on a code assigning to each molecule an n-tuple with entries indicating number of the CH groups yielded by each ring to the molecular border. It was hypothesized that for the same number of six-membered rings, the high limit for heat of formation of the belt and Möbius structures is determined by the structures with (111...1) codes. The convergence of the AM1 heat of formation per six-membered ring for the (111...1) molecules composed of 3÷14 rings was an argument for possibility of an existence of belt and Möbius structures in the Nature.