Study on the Intramolecular Hydrogen Bonds of Dibenzofurans, Xanthones and Anthraquinones with One or Two Positions Substituted by Hydroxyls |
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| Authors: | QIU Jing SHI Jia-Qi CHEN Guo-Song |
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| Institution: | 1. College of Sciences,Nanjing University of Technology Nanjing 210009,China;Department of Experiment Teaching, Yancheng Institute of Technology, Yancheng 224003, China
2. College of Sciences,Nanjing University of Technology Nanjing 210009,China |
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| Abstract: | 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 (Δ_fG~e). 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·mol~(-1) respectively by comparing the Δ_fG~e values. Electronic density topology analysis was applied to validate the strength of bond. |
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| Keywords: | dibenzofuran xanthones and anthraquinones hydroxyl substituent intramolecular hydrogen bond density functional theory electronic density topology analysis |
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