title: Theoretical analysis of [5.7](n)cyclacenes: closed-shell cyclacene isomers.
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.
authors: Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA.
authors: Elizabeth S
authors: ES
authors: Hirst
authors: Feng
authors: F
authors: Wang
authors: Ramesh
authors: R
authors: Jasti