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Dpto. Combustibles Nucleares. Comisión Nacional de Energia Atómica.

Abstract:

Optimized structures of neutral-singlet and triplet electronic spin states-and singly charged ions-anionic and cationic doublet electronic spin states-monocyclic carbon rings up to thirty atoms are obtained using density functional theory (B3LYP/6-31G*). The infrared spectra and structure symmetry of monocyclic rings are shown. Energy values of structures are used to determine the transition ground state between linear chains and monocyclic rings. The influence in energy at Huckel number rings generated by resonant effects of electronic configuration is unfolded in anions and cations. Characteristic photosensible vibration modes of opening odd rings and stacking high symmetry even rings are discussed. Structure coordinates and all vibration modes of neutral, anionic and cationic cyclic carbon structures can be found at the web page: http://www. cnea. gov. ar/cac/combustibles/nanoestructuras.