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采用密度泛函理论计算酚羟基、羧基和二苯并噻吩的结构以及酚羟基和羧基吸附二苯并噻吩后的结构;用“分子内原子理论”计算酚羟基和羧基吸附二苯并噻吩后体系的电荷密度及其拉普拉斯值;用“自然键轨道理论”计算酚羟基与二苯并噻吩之间的电荷转移。结果表明:酚羟基与二苯并噻吩之间形成了O-H…π芳香氢键,其结合能为7.97 kJ·mol~(-1);成键路径为从酚羟基的H_(34)开始,指向二苯并噻吩的C_1=C_2;酚羟基与二苯并噻吩形成芳香氢键的原因是其反键轨道σ_(O33-H34)~*与二苯并噻吩的π体系π_(C1=C2)存在交互作用;约有5.29×10~(-22) C的电荷从二苯并噻吩的C_1=C_2转移至酚羟基的σ_(O33-H34)~*;羧基未与二苯并噻吩形成氢键。增加活性炭表面酚羟基含量,将有利于提高活性炭对DBT的吸附容量。
The structure of phenolic hydroxyl group, carboxyl group and dibenzothiophene as well as the structure of phenolic hydroxyl group and carboxyl group adsorbing dibenzothiophene were calculated by using density functional theory. The adsorption of dibenzothiophene with phenolic hydroxyl group and carboxyl group by “intramolecular atom theory” Charge density and Laplacian value of the post-system, and the charge transfer between phenolic hydroxyl groups and dibenzothiophene was calculated using the “natural bond orbital theory.” The results show that the OH ... π aromatic hydrogen bond is formed between the phenolic hydroxyl group and the dibenzothiophene, and the binding energy is 7.97 kJ · mol -1. The bonding path starts from the H_ (34) Dibenzothiophene C_1 = C_2; the reason for the formation of aromatic hydrogen bond between phenolic hydroxyl group and dibenzothiophene is the presence of the antibonding bond σ_ (O33-H34) ~ * and the dibenzothiophene π system π_ (C1 = C2) Interaction; about 5.29 × 10 ~ (-22) C charge transfer from C 2 C 2 D 2 of benzothiophene to the phenolic hydroxyl σ_ (O 33 -H 34) *, the carboxyl group does not form hydrogen bond with dibenzothiophene. Increasing the content of phenolic hydroxyl groups on activated carbon surface will help to improve the adsorption capacity of activated carbon to DBT.