Investigation on Intramolecular Hydrogen Bond and Some Thermodynamic Properties of Polyhydroxylated Anthraquinones
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- 作者：Ruijuan Qu ; Hongxia Liu ; Mingbao Feng ; Xi Yang ; Zunyao Wang
- 刊名：Journal of Chemical & Engineering Data
- 出版年：2012
- 出版时间：September 13, 2012
- 年：2012
- 卷：57
- 期：9
- 页码：2442-2455
- 全文大小：517K
- 年卷期：v.57,no.9(September 13, 2012)
- ISSN：1520-5134
文摘
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 (螖fH胃) and standard Gibbs energy of formation (螖fG胃) 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胃, 螖fH胃, and 螖fG胃 with the number and position of hydroxyl substitution (NPHOS) 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.