Title of article
Solvent influence on the conformation of 2,2′-dinitrobiphenyl
Author/Authors
Ramaekers، نويسنده , , R. and Paj?k، نويسنده , , Dirk J. and Maes، نويسنده , , G. and Pawe?ka، نويسنده , , Z.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
4
From page
148
To page
151
Abstract
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.
Journal title
Chemical Physics Letters
Serial Year
2006
Journal title
Chemical Physics Letters
Record number
1917274
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