Study on the Intramolecular Hydrogen Bonds of Dibenzofurans, Xanthones and Anthraquinones with One or Two Positions Substituted by Hydroxyls  

作　　者：仇静 石佳奇 陈国松 

机构地区：[1]College of Sciences, Nanjing University of Technology [2]Department of Experiment Teaching, Yancheng Institute of Technology

出　　处：《Chinese Journal of Structural Chemistry》2013年第2期185-192,共8页结构化学（英文）

摘　　要：The thermodynamic properties of dibenzofurans （DFs）, xanthones （XTs） and an-thraquinones （AQs） with one and two positions substituted with hydroxyls in the ideal gas state at 298.15 K and 1.013×10^5 pa were calculated at the B3LYP/6-311G^＊ level using Gaussian 03 program. The isodesmic reactions were designed to calculate the standard free energy of formation （△fG^θ）. Three types of hydrogen bonds exist in the three kinds of chemicals and their bond energies were ascertained as 7-15, 15-23 and 49-58 kJ·mo1^-1 respectively by comparing the △fG^θ values. Electronic density topology analysis was applied to validate the strength of bond.The thermodynamic properties of dibenzofurans （DFs）, xanthones （XTs） and an-thraquinones （AQs） with one and two positions substituted with hydroxyls in the ideal gas state at 298.15 K and 1.013×10^5 pa were calculated at the B3LYP/6-311G^＊ level using Gaussian 03 program. The isodesmic reactions were designed to calculate the standard free energy of formation （△fG^θ）. Three types of hydrogen bonds exist in the three kinds of chemicals and their bond energies were ascertained as 7-15, 15-23 and 49-58 kJ·mo1^-1 respectively by comparing the △fG^θ values. Electronic density topology analysis was applied to validate the strength of bond.

关 键 词：DIBENZOFURAN xanthones and anthraquinones hydroxyl substituent intramolecular hydrogen bond density functional theory electronic density topology analysis 

分 类 号：O621.25[理学—有机化学]