The effects of σ delocalization govern the behavior of σ-bonded systems, such as their optical properties, ionization potentials, charge and energy transfer, conductivity, and chemical reactivity. The effects of σ delocalization depend strongly on oligosilane chain conformation. We investigate them in linear saturated infinite chains of atoms of elements of period 14, silicon, germanium, tin, and lead. To describe σ delocalization we use the tight-binding Ladder C model, which includes only hybrid orbitals on atoms that are involved in backbone bonding. This model has three distinct hopping integrals that describe primary, geminal, and vicinal interactions. The vicinal integral depends on the backbone dihedral angle. We investigate the full space defined by the values of the resonance integrals and describe the potential behavior of any σ-bonded system. We then focus on a specific sets of parameters and study the importance of chain conformation on electron delocalization in chains of elements in period 14.

Electron delocalization in σ-bonded one-dimensional chains

254th National Meeting (2017)

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