Investigation on Intramolecular Hydrogen Bond and Some Thermodynamic Properties of Polyhydroxylated Anthraquinones

被引：130

作者：

Qu, Ruijuan ^{[1
]}

Liu, Hongxia ^{[2
]}

Feng, Mingbao ^{[1
]}

Yang, Xi ^{[1
]}

Wang, Zunyao ^{[1
]}

机构：

[1] Nanjing Univ, State Key Lab Pollut Control & Resources Reuse, Sch Environm, Nanjing 210046, Jiangsu, Peoples R China

[2] Jiaxing Univ, Coll Biol Chem Sci & Engn, Jiaxing 314001, Zhejiang, Peoples R China

来源：

JOURNAL OF CHEMICAL AND ENGINEERING DATA | 2012年 / 57卷 / 09期

基金：

中国国家自然科学基金;

关键词：

DENSITY-FUNCTIONAL THEORY; THERMAL-DECOMPOSITION; ENERGY; DFT; COOPERATIVITY; DERIVATIVES;

D O I：

10.1021/je300407g

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Anthraquinone and polyhydroxylated anthroquinones (PHOAQs) have been studied at the B3LYP/6-311G** level using the Gaussian 09 program. The isodesmic reactions were designed to calculate the standard enthalpy of formation (Delta H-f(theta)) and standard Gibbs energy of formation (Delta(f)G(theta)) for PHOAQ congeners. Two kinds of intramolecular hydrogen bonds exist in PHOAQs, and the isodesmic reactions of isomerization were used to determine the intramolecular hydrogen bond energy. The Atoms in Molecules (AIM) 2000 program (version 1.0) was used to study the characteristics of the hydrogen bonds. Relations of S-theta, Delta H-f(theta), and Delta(f)G(theta) with the number and position of hydroxyl substitution (N-PHOS) were also discussed. How the intramolecular hydrogen bond influences ionization was investigated, and the first-order ionization constant for the most likely ionization path of the most stable conformations in each group of isomers was obtained with the self-consistent reaction field (SCRF) method.

引用

页码：2442 / 2455

页数：14

共 44 条

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