Research from Nicholas Copernicus University, Medical Department in the area of chemistry published.

Chemicals & Chemistry | May 22, 2009 | Copyright

"The phenol complexes with fluoride in water solution were analyzed for different F center dot center dot center dot O separation distances ranging from 2.6 angstrom up to 4.0 angstrom with 0.2 angstrom intervals. The quenching molecular dynamics runs were followed by hybrid quantum mechanics-molecular mechanics (QM-MM) geometry optimization at B3LYP/6-311 + G* level," scientists writing in the New Journal of Chemistry report.

"The analysis of MD trajectories allowed for detailed characteristics of hydration patterns and mobility of fluoride and phenol hydroxyl ...

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