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Inne
Molecular dynamics study of biphenyl and 3,5,3',5'-tetrafluorobiphenyl in CCl4 solution.
Autorzy
Rok wydania
2000
Czasopismo
Numer woluminu
324
Strony
115-121
DOI
10.1016/S0009-2614(00)00575-3
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The molecular dynamics simulation of biphenyl and 3,3′,5,5′-tetrafluorobiphenyl was performed in CCl4 solution, in order to reproduce the solvent influence on the shape of these molecules. The rotation around a single bond between the phenyl rings was analyzed. Parameters necessary for the description of the intra potential were obtained from ab initio calculations. The solvent influence was assumed to be van der Waals solute- solvent interaction, described by the gromos 96 force field. Forces acting inside the solute molecule dominated its conformation. The solvent tended to minimize the dihedral angle and the volume of a solute molecule. meta substitution did not influence conformational properties of biphenyl.
Adres publiczny
https://doi.org/10.1016/S0009-2614(00)00575-3
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