Basisorbitalene

Basisorbitalene is a hypothetical molecular species used in discussions of molecular orbital theory and basis sets, illustrating how localized atomic orbitals combine to form a molecular framework. The term blends basis orbitals with the suffix -ene to evoke an unsaturated hydrocarbon-like skeleton, though it is not an established chemical species in the literature.

In proposed models, basisorbitalene features a cyclic or quasi-planar framework of sp2-hybridized centers arranged to maximize p-orbital overlap and yield a delocalized pi system. The structure is chosen to highlight how a discrete set of basis orbitals on each atom can generate a full set of molecular orbitals through constructive and destructive interference.

Theoretical treatment typically uses simple tight-binding or Hückel-type approaches, supplemented by density functional theory for more accurate energies. Studies emphasize how the choice of basis functions and orbital localization affects predicted HOMO-LUMO gaps, aromaticity indicators, and spectral properties.

Synthesis: there is no experimental report of basisorbitalene; as a conceptual construct it remains in theoretical chemistry and pedagogy. Its feasibility depends on stabilizing a highly delocalized pi network, which poses synthetic and energetic challenges.

Use and significance: the concept serves as a teaching tool for understanding basis sets and molecular orbital formation, and it can guide the design of toy models or algorithmic tests for quantum chemistry software.