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Mono, B, N, Si, or Ge substituted cyclacenes. A theoretical study

2004-06-30
Türker, Burhan Lemi
Gumus, S
AM1 type semi-empirical (RHF) calculations are used for investigation of the structural and electronic properties of boron, nitrogen, silicon and germanium embedded cyclacenes. All structures are found to be stable but endothermic. While nitrogen substitution has stabilizing effect on the parent cyclacene, boron, silicon or germanium destabilize the parent structure.