Inelastic neutron scattering and periodic DFT studies of crystalline aromatic materials: Biphenylene - A Mills-Nixon molecule

The geometry and vibrational frequencies have been determined for biphenylene using DFT. The results correspond exceedingly well with the inelastic neutron scattering spectrum and the structure deduced from diffraction measurements. This combination of methods is suitable for confirmation of small structural effects whose detection by diffraction studies may be compromised.