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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry