In this research at the Adenine tautomers and their fullerene derivatives were optimized. NBO calculations and NMR for the tautomers and their Fullerene derivatives were carried out at the B3lyp/6-31G*quantum chemistry level. The core and the valence electrons of atoms were compared. Other cases examined in this study, resonance energy, chemical potential (µ ),...

Fullerene graphs are trivalent plane graphs with only hexagonal and pentagonal faces. They are often used to model large carbon molecules: each vertex represents a carbon atom and the edges represent chemical bonds. A totally symmetric Kekulé structure in a fullerene graph is a set of independent edges which is fixed by all symmetries of the fullerene and molecules with totally symmetric Kekulé...

The degeneracy of topological distance sum (DS) and distance degree sequence (DDS) of small fullerenes is analyzed. The degeneracy of the two topological descriptors is determined by comparing the topological equivalence classes of the fullerene atoms with the DS and DDS classes, respectively. On the basis of DS and DDS degenerated fullerene graphs and by using two previously demonstrated theor...

fullerenes are closed−cage carbon molecules formed by 12 pentagonal and n/2 – 10hexagonal faces, where n is the number of carbon atoms. patrick fowler in his lecture inmcc 2009 asked about the wiener index of fullerenes in general. in this paper werespond partially to this question for an infinite class of fullerenes with exactly 10ncarbon atoms. our method is general and can be applied to full...

We give upper bounds on weighted perfect matchings in Pfaffian graphs. These upper bounds are better than generalized Bregman’s inequality. We show that some of our upper bounds are sharp for 3 and 4-regular Pfaffian graphs. We apply our results to fullerene graphs.

We discuss means of constructing fullerene graphs from their eigenvalues and angles. An algorithm for such a construction is given. © 2002 Elsevier Science Inc. All rights reserved.