Functionalized Hydroperoxide Formation from the Reaction of Methacrolein-Oxide, an Isoprene-Derived Criegee Intermediate, with Formic Acid: Experiment and Theory
Abstract
:1. Introduction
2. Results and Discussion
3. Materials and Methods
3.1. Experimental Methods
3.2. Theoretical Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
References
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ωB97XD 6–31 + G* | B2PLYP-D3 cc-pVTZ | CCSD(T)-F12 TZF | |
---|---|---|---|
VIE (HPMAF) | 9.71 | 9.94 | 10.18 |
AIE (HPMAF) | 9.16 | 9.32 | 9.73 |
CH3C(=CH2)C+HOOH (HO2-loss) | 9.58 | 9.56 | 9.89 |
CH3C(=CH2)C+HOC(O)H (HCO2-loss) | 10.17 | 10.05 | 10.53 |
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Vansco, M.F.; Zuraski, K.; Winiberg, F.A.F.; Au, K.; Trongsiriwat, N.; Walsh, P.J.; Osborn, D.L.; Percival, C.J.; Klippenstein, S.J.; Taatjes, C.A.; et al. Functionalized Hydroperoxide Formation from the Reaction of Methacrolein-Oxide, an Isoprene-Derived Criegee Intermediate, with Formic Acid: Experiment and Theory. Molecules 2021, 26, 3058. https://doi.org/10.3390/molecules26103058
Vansco MF, Zuraski K, Winiberg FAF, Au K, Trongsiriwat N, Walsh PJ, Osborn DL, Percival CJ, Klippenstein SJ, Taatjes CA, et al. Functionalized Hydroperoxide Formation from the Reaction of Methacrolein-Oxide, an Isoprene-Derived Criegee Intermediate, with Formic Acid: Experiment and Theory. Molecules. 2021; 26(10):3058. https://doi.org/10.3390/molecules26103058
Chicago/Turabian StyleVansco, Michael F., Kristen Zuraski, Frank A. F. Winiberg, Kendrew Au, Nisalak Trongsiriwat, Patrick J. Walsh, David L. Osborn, Carl J. Percival, Stephen J. Klippenstein, Craig A. Taatjes, and et al. 2021. "Functionalized Hydroperoxide Formation from the Reaction of Methacrolein-Oxide, an Isoprene-Derived Criegee Intermediate, with Formic Acid: Experiment and Theory" Molecules 26, no. 10: 3058. https://doi.org/10.3390/molecules26103058