| Title: |
STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF EUGENOL AND 6-BROMOEUGENOL USING DFT CALCULATIONS |
| Authors: |
MAHBOUB, RADIA |
| Source: |
Journal of Applied Chemical Science International; 2016 - Volume 5 [Issue 3]; 182-187 ; 2395-3713 |
| Publisher Information: |
International Knowledge Press |
| Publication Year: |
2015 |
| Subject Terms: |
6-Bromoeugenol; DFT (Density Functional Theory); electrophilicity index |
| Description: |
We used the DFT method to study the structure-antioxidant activity relationship of eugenol 1 and 6-bromoeugenol 2. First, we employed this method to predict the reliable orbital molecular energies. Then, we calculated the quantum chemical parameters: energy gap, chemical hardness, and Mullikan electronegativity. The results show that the presence of the bromine atom increases the antioxidant effect and the electrophilicity index increases with electronic effect. So, we can conclude that the antioxidant activity in 6-bromoeugenol 2 is generated by its structure. Our calculated results agree very well with the experimental data. |
| Document Type: |
article in journal/newspaper |
| File Description: |
application/pdf |
| Language: |
English |
| Relation: |
http://www.ikprress.org/index.php/JACSI/article/view/3848/3621; http://www.ikprress.org/index.php/JACSI/article/view/3848 |
| Availability: |
http://www.ikprress.org/index.php/JACSI/article/view/3848 |
| Rights: |
Copyright (c) 2015 © Copyright International Knowledge Press. All rights reserved. |
| Accession Number: |
edsbas.C87908E1 |
| Database: |
BASE |