Solvent influence on the conformation of 2,2′-dinitrobiphenyl

Conformational analysis of 2,2′-dinitrobiphenyl (DNBP) performed at the B3LYP/6-31G level of theory has shown that the most stable form in vacuo is the conformer with the torsional angle of ϕ = 81.6°. The theoretical simulations and the experimental dipole moments measurements have revealed that the molecular geometry of DNBP is distinctly modified by the medium. The torsional angle ϕ gradually decreases with increasing dielectric permittivity of the solvent.