| Autor: |
Pouran Ardalan, Touran Ardalan, Mohammad Momen Heravi |
| Jazyk: |
English<br />Persian |
| Rok vydání: |
2013 |
| Předmět: |
|
| Zdroj: |
شیمی کاربردی روز, Vol 8, Iss 29, Pp 45-50 (2013) |
| Druh dokumentu: |
article |
| ISSN: |
2981-2437 |
| DOI: |
10.22075/chem.2013.2463 |
| Popis: |
Density functional theory (DFT) at B3LYP/6-311G* level was employed to calculate antioxidant activity for Trolox[(+)-6- Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid] and Substituted Trolox. Bond dissociation energy (BDE), HOMOLUMO Gap energy, O-H charge differences and O-H bond lengths were calculated. The results are shown that the BDE values of substituated Trolox range from about 74 to 79 kcal/mol, demonstrating that Trolox is an effective chain-breaking antioxidant that prevents lipid peroxidation. Also The small value of gap and the distribution of π-like frontier orbital (HOMO and LUMO) delocalized through the whole molecule (Table 3) corroborate that Trolox and substituted Trolox could be a reactive systems. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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