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Geometry optimization of methylmercury (MeHg+)–MBI (A) and MeHg+–2-mercaptobenzothiazole (MBT) (B) in ethanol (EtOH), and optimized geometries of the pre-polymerization step of MeHg+–MBI (C) and MeHg+–MBT (D) complexes with acrylic acid (AA) as the functional monomer (FM).
