ΔBDE values of test group-2 of phenols at B3LYP/6-311G++(2d,2p)//B3LYP/6-31G level of theory in the gas-phase
No.
Phenolic compounds
*ΔBDEPH
**ΔBDETR
1
4-Hydroxy-benzoic acid
3.8
11.7
2
3-Hydroxy-benzoic acid
3.6
11.5
3
4-Hydroxy-3-methoxy-benzoic acid
2.5
10.4
4
4-Hydroxy-3,5-dimethoxy-benzoic acid
–3.2
4.7
5
3,4-Dihydroxy-benzoic acid
–5.6
2.3
6
2,5-Dihydroxy-benzoic acid
–2.7
5.2
7
3,4,5,-Trihydroxy-benzoic acid
–10.6
–2.7
*BDE phenol: 84.3 (kcal/mol); **BDE Trolox: 76.4 (kcal/mol). No.: number of phenolic compound (for structures see Figure S2). The compounds were grouped into those that are expected to be inactive (ΔBDEPH values in bold), those that are expected to be less efficient (ΔBDEPH and TR values non-highlighted) or better hydrogen atom donors than Trolox (ΔBDEPH and TR values highlighted in green)
The authors would like to acknowledge the support provided by the IT Center of the Aristotle University of Thessaloniki (AUTh) throughout the progress of this research work.
Author contributions
NN: Conceptualization, Investigation, Validation, Writing—original draft, Writing—review & editing. MZT: Conceptualization, Writing—original draft, Writing—review & editing. Both authors read and approved the submitted version.
Conflicts of interest
The authors declare that they have no conflicts of interest.
Ethical approval
Not applicable.
Consent to participate
Not applicable.
Consent to publication
Not applicable.
Availability of data and materials
The raw data supporting the conclusions of this manuscript will be made available by the authors, without undue reservation, to any qualified researcher.
Funding
M.Z.T. undertook this work within the frame of the project Dissemination and further Use of Research Achievements of the Laboratory of Food Chemistry and Technology, School of Chemistry AUTH [AUTH Research Committee code 96677]. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.
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