Theoretical study of γ-hexachlorocyclohexane and β-hexachlorocyclohexane isomers interaction with surface groups of activated carbon model
SupportingInformation
CarlosEnriquez-Victoreroa, Daniel Hernández-Valdésa, Ana Lilian Montero-Alejob, AxelleDurimelc,SarraGaspardc, Ulises Jáuregui-Hazaa*
Table 1S.Total interaction energy and its contributions from dispersion (Disp.) and Hydrogen-bond (H-bonds) in Kcal/mol for the SGs/HCH complexes without water molecules and the COOH/H2O complex for comparison.
Complex name / Interaction energy / Contribution from:(Kcal/mol) / Disp. (%) / H-bonds (%)
COO-/-HCH-a / -66.65 / -3.38 (5.08) / 0.59 (0.88)
COO-/-HCH-b / -67.06 / -3.20 (4.77) / 0.48 (0.72)
COO-/-HCH-c / -52.92 / -3.60 (6.80) / 0.63 (1.18)
COO-/-HCH-d / -54.61 / -2.78 (5.09) / 0.67 (1.23)
COO-/-HCH-a / -60.11 / -3.41 (5.68) / 0.03 (0.05)
COO--HCH-b / -61.19 / -3.88 (6.34) / 0.03 (0.05)
COO-/-HCH-c / -49.85 / -3.39 (6.81) / 0.02 (0.04)
O-/-HCH-a / -55.31 / -3.98 (7.19) / 0.38 (0.69)
O-/-HCH-b / -52.82 / -4.93 (9.33) / 0.33 (0.62)
O-/-HCH-c / -49.00 / -3.33 (6.80) / 0.43 (0.87)
O-/-HCH-d / -40.67 / -4.12 (10.12) / 0.37 (0.91)
O-/-HCH-a / -57.27 / -4.02 (7.02) / 0.01 (0.02)
COOH/-HCH-a / -19.78 / -3.07 (15.50) / 0.67 (3.40)
COOH/-HCH-b / -24.52 / -4.24 (17.29) / 0.62 (2.52)
COOH/-HCH-c / -29.37 / -6.80 (23.14) / 0.58 (1.98)
COOH/-HCH-d / -17.54 / -2.74 (15.61) / 0.49 (2.77)
COOH/-HCH-e / -19.48 / -3.07 (15.77) / 0.54 (2.76)
COOH/-HCH-f / -29.57 / -7.22 (24.43) / 0.72 (2.42)
COOH/-HCH-a / -26.38 / -4.19 (15.87) / 0.16 (0.59)
COOH/-HCH-b / -22.50 / -6.93 (30.79) / 0.70 (3.10)
COOH/-HCH-c / -17.89 / -3.49 (19.12) / 0.02 (0.12)
COOH/-HCH-d / -19.43 / -8.76 (45.05) / 0.01 (0.07)
OH/-HCH-a / -28.41 / -5.47 (19.27) / 0.32 (1.12)
OH/-HCH-b / -23.91 / -5.56 (23.23) / 0.13 (0.54)
OH/-HCH-c / -23.13 / -2.74 (13.59) / 0.61 (3.03)
OH/-HCH-a / -19.06 / -7.75 (40.65) / 0.14 (0.74)
OH/-HCH-b / -23.30 / -3.90 (16.72) / 0.14 (0.61)
OH/-HCH-c / -12.42 / -2.45 (19.72) / 0.42 (3.41)
COOH/H2O-a / -58.60 / -0.32 (0.55) / -3.34 (5.70)
* The complex names correspond to the structural models showed in figures 5, 6, 7, 8, 1S, 2S, 3S, 4S (SGs/HCH) and 2 (COOH/H2O).