Theoretical analysis of [5.7](n)cyclacenes: closed-shell cyclacene isomers |
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Authors: | Hirst Elizabeth S Wang Feng Jasti Ramesh |
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Affiliation: | Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA. |
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Abstract: | The [5.7](n)cyclacenes represent a novel class of all sp(2)-hybridized carbon structures. In contrast to the isomeric [n]cyclacenes, [5.7](n)cyclacenes are predicted at the B3LYP/6-31G* level of theory to have stable, closed-shell singlet ground state configurations. Predicted geometries, electronic structures, band gaps, nucleus-independent chemical shift (NICS) values, and strain energies for this new family of cyclic conjugated molecules are presented. |
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