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Research Article

Sorption of Sulfonamide Antibiotics to Soil Organic Sorbents: Batch Experiments with Model Compounds and Computational Chemistry

Table 4

Atomic, molecular, and energetic properties of the modeled dissolved organic matter (DOM) trimer and the complexes with sulfanilamide (SAA), sulfapyridine (SPY), and sulfadimethoxine (SDT).


	DOM trimer	DOM trimer + SAA	DOM trimer + SPY	DOM trimer + SDT

Elemental composition	C₁₃₄₄H₁₄₈₂	C₁₃₅₀H₁₄₉₀	C₁₃₅₅H₁₄₉₃	C₁₃₅₆H₁₄₉₆
Elemental composition	O₉₁₈N₄₅S₆	O₉₂₀N₄₇S₇	O₉₂₀N₄₈S₇	O₉₂₂N₄₉S₇
Molecular weight (g mol⁻¹)	33,146.59	33,318.79	33,396.40	33,456.91
Solvent-acces. surface (nm²)	1,200.22	534.34	534.61	553.05
Solvent-acces. volume (nm³)	4,841.66	3,176.64	3,012.53	3,171.13
Van der Waals surface (nm²)	2,733.07	1,021.31	1,017.66	1,049.63
Van der Waals volume (nm³)	2,510.76	1,510.36	1,551.46	1,510.97
Bond (kJ mol⁻¹)	1,143.71	1,050.49	1,141.95	1,145.36
Angle (kJ mol⁻¹)	6,897.28	6,921.12	6,914.56	6,909.08
Dihedral (kJ mol⁻¹)	4,070.21	3,966.98	4,068.69	4,042.17
Van der Waals forces (kJ mol⁻¹)	3,685.84	3,717.60	3,631.52	3,640.83
Stretch-bend (kJ mol⁻¹)	221.28	221.18	215.09	219.24
Electrostatic forces (kJ mol⁻¹)	−5,574.18	−5,631.83	−5,576.18	−5,544.30
Total potential energy (kJ mol⁻¹)	10,444.14	10,245.54	10,395.63	10,412.38
Stabilization energy (kJ mol⁻¹)	0	−198.60	−48.51	−31.76