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| Content Provider | Springer Nature Link |
|---|---|
| Author | Marković, Zoran S. Majlović, Nedeljko T. |
| Copyright Year | 2009 |
| Abstract | In the past years, the chemical behaviour of flavonoids and some anthraquinones as antioxidants has become the subject of intense experimental and theoretical research. In this paper, we used a quantum-chemical approach to shed light on the reactivity of the anthraquinone emodin. The structural and electronic features of emodin were investigated at the B3LYP/6-311++G** level of theory. We particularly focused on the 3-OH site and the role played by double bonds of benzene ring B in the reactivity of this site. The analysis of the theoretical bond dissociation enthalpy (BDE) values for all OH sites of emodin clearly shows the importance of the B ring and 3-OH group. The importance of keto-enol tautomerism has also been considered. Our analysis also includes the Mulliken spin density distribution for the radicals formed after H-removal on each OH site. The results clearly show that the BDE on the 1-OH and 8-OH sites are higher, because H-removal also implies the cleavage of the hydrogen bond. |
| Starting Page | 1311 |
| Ending Page | 1318 |
| Page Count | 8 |
| File Format | |
| ISSN | 00269247 |
| Journal | Monatshefte für Chemie - Chemical Monthly |
| Volume Number | 140 |
| Issue Number | 11 |
| e-ISSN | 14344475 |
| Language | English |
| Publisher | Springer Vienna |
| Publisher Date | 2009-10-28 |
| Publisher Place | Vienna |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Emodin Anthraquinones Bond dissociation enthalpy Density functional theory Spin density Theoretical and Computational Chemistry Physical Chemistry Analytical Chemistry Inorganic Chemistry Organic Chemistry Chemistry/Food Science |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry |
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