Interaction of Aromatic Hydrocarbons with Sulfuric Acid,Bisulfate and Sulfate Anions

摘要

Intermolecular geometries and energies of the dimers formed between simple aromatic hydrocarbons(benzene,toluene and naphthalene)and sulfate species(sulfuric acid, bisulfate and sulfate)were studied by density functional theory.The AH:H_2SO_4 complexes were determined by the OH-πH-bond,with H_2SO_4 acting as the H-bond donor and AHs as the acceptor. However,the AHs:HSO_4^-and AHs:SO_4^(2-)complexes were established by the H-bond,with AHs serving as acid and HSO_4^-or SO_4^(2-)as alkali.The atmospheric implications of those complexes were strongly supported by their considerable binding energies.