Fig 1.
Full Electron Donor-Acceptor Map (FEDAM).
Fig 2.
Optimized structures (in water) of the systems under study.
Carbon atoms in gray color, chlorine atoms in green and hydrogen atoms in white. Molecular formulas are included to aid identification.
Fig 3.
Optimized structures (in water) of the molecules and biomolecules under study.
Carbon atoms in gray color, oxygen atoms in red, nitrogen atoms in blue, fluorine atom in light blue and hydrogen atoms in white.
Table 1.
Degradation energies (Edegra) of the vinyl chloride oligomers that we investigate. Values are reported in kcal/mol.
Table 2.
Energy index (ΔEFET) that measures the full electron transfer process for all oligomers under study and some molecules analyzed in water. All values in eV.
Table 3.
Energy index (ΔEFET)that measures the full electron transfer process for all oligomers under study and some molecules analyzed in acetonitrile. All values in eV.
Fig 4.
FEDAM for the systems under study.
Water and acetonitrile are used to mimic polar and nonpolar environments. All values in eV.
Fig 5.
Optimized structures and interaction energies of monounsaturated oligomers (the smallest and the largest) with •OOH.
The smallest oligomer is also with ciprofloxacin. Interatomic distances are reported in Å. Water and acetonitrile are used to mimic polar and nonpolar environments. Carbon atoms in gray color, chlorine atoms in green, hydrogen atoms in white, nitrogen atoms in blue, oxygen atoms in red, and fluorine atoms in light blue.
Fig 6.
Optimized structures and interaction energies of monounsaturated oligomers (the smallest and the largest) with •OOH.
The smallest oligomer is also with ciprofloxacin. Interatomic distances are reported in Å. Water and acetonitrile are used to mimic polar and nonpolar environments. Carbon atoms in gray color, chlorine atoms in green, hydrogen atoms in white, nitrogen atoms in blue, oxygen atoms in red, and fluorine atoms in light blue.