CAJ | 학술논문

运用 B3LYP/6-311++G(d,p)方法分别计算了苯酚、1-萘酚、1-蒽酚、1-并四苯酚、2-萘酚和9-菲酚与水的相互作用。研究结果表明稠环体系越大，结合能越强，酚与水的相互作用并不仅仅体现在水与酚羟基形成的氢键位点上，并且受到稠环体系的影响。芳环的增多与结合能的增加呈二次函数关系，结合能范围在25.7 kJ/mol ~7.2 kJ/mol。
운용 B3LYP/6-311++G(d,p)방법분별계산료분분、1-내분、1-은분、1-병사분분、2-내분화9-비분여수적상호작용。연구결과표명주배체계월대，결합능월강，분여수적상호작용병불부부체현재수여분간기형성적경건위점상，병차수도주배체계적영향。방배적증다여결합능적증가정이차함수관계，결합능범위재25.7 kJ/mol ~7.2 kJ/mol。
The interaction between phenol, 1-naphthol, 1-anthranol, 1-and four phenol, 2-naphthol, 9-phenanthrenol and water was respectively calculated by using B3LYP/6-311++G(d,p) method. The study results show that the larger the condensed ring system , the stronger binding energy. The interaction between phenol and water not only reflects in the hydrogen bonding locus formed by water and phenol hydroxyl , but also is influenced by the fused ring system. The increase of aromatic ring and the augment of the binding energy are a quadratic functional relation, the binding energy ranges from 25.7 kJ/mol to 27.2 kJ/mol.