TY - JOUR
T1 - Solvent influence on the conformation of 2,2′-dinitrobiphenyl
AU - Ramaekers, R.
AU - Paja̧k, J.
AU - Maes, G.
AU - Pawełka, Z.
N1 - Funding Information:
This work has been carried out in the frame of the bilateral collaboration between the University of Wroclaw and the Catholic University of Leuven. J. Pajak acknowledges the K.U. Leuven Research Council for the research fellowship.
PY - 2006/1/25
Y1 - 2006/1/25
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2005.10.102
DO - 10.1016/j.cplett.2005.10.102
M3 - Article
AN - SCOPUS:30344438562
SN - 0009-2614
VL - 418
SP - 148
EP - 151
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -