Utilizing molecular geometry, pKa, NMR, and IR data to assess the accuracy of quantum mechanics-derived thermodynamic parameters in evaluating antioxidant activity
In the current scientific milieu, a plethora of studies explores the intricacies of unravelling the antioxidant capacities inherent in novel compounds, employing the sophisticated tool of quantum chemistry. However, despite the strides made in this field, it is widely acknowledged that quantum chemi...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-01-01
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| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715623005027 |