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

R. Ramaekers, J. Paja̧k, G. Maes, Z. Pawełka

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)148-151
Number of pages4
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - Jan 25 2006
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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