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Inne
Conformation of ortho-fluorosubstituted biphenyls in CCl4 solution: molecular dynamics simulation.
Autorzy
Rok wydania
2001
Czasopismo
Numer woluminu
26
Strony
381-394
DOI
10.1080/08927020108024512
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The molecular dynamics simulation of 2,2′-difluorobiphenyl, 2,6-difluorobiphenyl and 2,6,2′,6′-tetrafluorobiphenyl was performed in the CCl4 solution, in order to reproduce the solvent influence on the conformation of these molecules. Parameters necessary for the description of the intrinsic rotational potential were obtained from ab initio calculations. The solvent influence was assumed to be van der Waals solute-solvent interaction, described by the GROMOS96 force field. The solvent tended to decrease a dihedral angle and a volume of the solute molecule. The correlation between the solvent effect energy and the molecular volume was observed, including earlier results obtained for biphenyl.
Słowa kluczowe
Biphenyl, Rotational potential, MD simulation, Solvent influence
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