POLYBENZENES AND RELATED NANOSTRUCTURES
Presented by Prof. Mircea DIUDEA
Type: Oral presentation
POLYBENZENES AND RELATED NANOSTRUCTURES Mircea V. Diudea “Babes-Bolyai” University, Faculty of Chemistry and Chemical Engineering, Arany Janos Str. 11, 400028, Cluj, Romania firstname.lastname@example.org Abstract. Polybenzene BTA_48 (Figure), designed by map operations, can dimerize either by identification of octagons R(8) to provide a diamond-like fcc-net or by identifying the “opening” rings R(12) when a “trans” dendrimer-dimer is formed, that can build a dendrimer. By growing, the dendrimer rather quickly superimpose over the diamond-like network. A third way is a “cis” isomer, that can form multi tori MTs, negatively curved structures of various complexity. Multi tori can evolve spherically or show a linear periodicity, in forming arrays as rods. The polybenzene multi tori BMTA, armchair-opened, are compared to BMTZ, opened in zig-zag. Their stability was evaluated by calculation of energetic parameters at Hartree-Foch and DFT level of theory. A Graph-theoretical study has related the structure of multi tori to the genus of their embedding surface and established the lower and upper bound genus values. A description, in terms of Omega polynomial, of the two periodic linear BMTX-networks as well as of two other triple periodic polybenzene networks, embedded in the pcu surface, is also presented. Figure. BTA_48 unit and the fcc polybenzene network References: 1. M. V. Diudea, A. Ilić, All-pentagonal face Multi Tori, J Comput Theor Nanosci, 2011, 8, 736-739. 2. M. V. Diudea, Nanomolecules and Nanostructures - Polynomials and Indices: MCM series, No. 10, Univ. Kragujevac, Serbia, 2010. 3. M. V. Diudea, Cs. L. Nagy, Periodic Nanostructures, SPRINGER, 2007. 4. M. V. Diudea, Nanoporous carbon allotropes by septupling map operations. J Chem Inf Model. 2005, 45, 1002-9.