Chai, J.-D. and Head-Gordon, M.: Systematic optimization of long-range corrected hybrid density functionals, J. Chem. Phys., 128, 8,
https://doi.org/10.1063/1.2834918, 2008b.
a
Clark, T., Chandrasekhar, J., Spitznagel, G. W., and Schleyer, P. V. R.: Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+ G basis set for first-row elements, Li–F, J. Comput. Chem., 4, 294–301, 1983. a
Crounse, J. D., Nielsen, L. B., Jørgensen, S., Kjaergaard, H. G., and Wennberg, P. O.: Autoxidation of organic compounds in the atmosphere, J. Phys. Chem. Lett., 4, 3513–3520, 2013. a
Demore, W., Sander, S., Golden, D., Hampson, R., Kurylo, M., Howard, C., Ravishankara, A., Kolb, C., and Molina, M.: Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, JPL Publication, 90, 196 pp.,
https://ntrs.nasa.gov/api/citations/19880014628/downloads/19880014628.pdf (last access: 11 November 2024), 1997. a
Dillon, T. J., Dulitz, K., Groß, C. B. M., and Crowley, J. N.: Temperature-dependent rate coefficients for the reactions of the hydroxyl radical with the atmospheric biogenics isoprene, alpha-pinene and delta-3-carene, Atmos. Chem. Phys., 17, 15137–15150,
https://doi.org/10.5194/acp-17-15137-2017, 2017.
a
Dunning Jr., T. H.: Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, J. Chem. Phys., 90, 1007–1023, 1989. a
El-Agamey, A. and McGarvey, D. J.: Acyl/aroylperoxyl radicals: a comparative study of the reactivity of peroxyl radicals resulting from the
α-cleavage of ketones, Phys. Chem. Chem. Phys., 4, 1611–1617, 2002. a
Gu, C., Wang, S., Zhu, J., Wu, S., Duan, Y., Gao, S., and Zhou, B.: Investigation on the urban ambient isoprene and its oxidation processes, Atmos. Environ., 270, 118870,
https://doi.org/10.1016/j.atmosenv.2021.118870, 2022.
a
Hehre, W. J., Ditchfield, R., and Pople, J. A.: Self—consistent molecular orbital methods. XII. Further extensions of Gaussian—type basis sets for use in molecular orbital studies of organic molecules, J. Chem. Phys., 56, 2257–2261, 1972. a
Jenkin, M. E., Boyd, A. A., and Lesclaux, R.: Peroxy radical kinetics resulting from the OH-initiated oxidation of 1, 3-butadiene, 2, 3-dimethyl-1, 3-butadiene and isoprene, J. Atmos. Chem., 29, 267–298, 1998. a
Jenkin, M. E., Valorso, R., Aumont, B., and Rickard, A. R.: Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction, Atmos. Chem. Phys., 19, 7691–7717,
https://doi.org/10.5194/acp-19-7691-2019, 2019.
a
Kleindienst, T. E., Harris, G. W., and Pitts, J. N.: Rates and temperature dependences of the reaction of hydroxyl radical with isoprene, its oxidation products, and selected terpenes, Environ. Sci. Technol., 16, 844–846, 1982. a
Knap, H. C. and Jørgensen, S.: Rapid hydrogen shift reactions in acyl peroxy radicals, J. Phys. Chem. A, 121, 1470–1479, 2017.
a,
b,
c
Kubečka, J., Besel, V., Kurtén, T., Myllys, N., and Vehkamaki, H.: Configurational sampling of noncovalent (atmospheric) molecular clusters: sulfuric acid and guanidine, J. Phys. Chem. A, 123, 6022–6033, 2019. a
Lee, S.-H., Gordon, H., Yu, H., Lehtipalo, K., Haley, R., Li, Y., and Zhang, R.: New particle formation in the atmosphere: From molecular clusters to global climate, J. Geophys. Res.-Atmos., 124, 7098–7146, 2019. a
McMahon, R. J.: Chemical reactions involving quantum tunneling, Science, 299, 833–834, 2003. a
Meana-Pañeda, R., Truhlar, D. G., and Fernández-Ramos, A.: High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen, J. Chem. Phys., 134, 9,
https://doi.org/10.1063/1.3555763, 2011.
a
Møller, K. H., Otkjær, R. V., Hyttinen, N., Kurtén, T., and Kjaergaard, H. G.: Cost-effective implementation of multiconformer transition state theory for peroxy radical hydrogen shift reactions, J. Phys. Chem. A, 120, 10072–10087, 2016.
a,
b
Møller, K. H., Bates, K. H., and Kjaergaard, H. G.: The importance of peroxy radical hydrogen-shift reactions in atmospheric isoprene oxidation, J. Phys. Chem. A, 123, 920–932, 2019.
a,
b
Møller, K. H., Otkjær, R. V., Chen, J., and Kjaergaard, H. G.: Double bonds are key to fast unimolecular reactivity in first-generation monoterpene hydroxy peroxy radicals, J. Phys. Chem. A, 124, 2885–2896, 2020. a
Neese, F.: The ORCA program system, Wiley Interdisciplinary Reviews: Computational Molecular Science, 2, 73–78, 2012. a
Nozière, B. and Fache, F.: Reactions of organic peroxy radicals, RO 2, with substituted and biogenic alkenes at room temperature: unsuspected sinks for some RO 2 in the atmosphere?, Chem. Sci., 12, 11676–11683, 2021.
a,
b,
c,
d
Nozière, B. and Vereecken, L.: H-shift and cyclization reactions in unsaturated alkylperoxy radicals near room temperature: propagating or terminating autoxidation?, Phys. Chem. Chem. Phys., 26, 25373–25384, 2024. a
Nozière, B., Durif, O., Dubus, E., Kylington, S., Emmer, Å., Fache, F., Piel, F., and Wisthaler, A.: The reaction of organic peroxy radicals with unsaturated compounds controlled by a non-epoxide pathway under atmospheric conditions, Phys. Chem. Chem. Phys., 25, 7772–7782, 2023. a
Otkjær, R. V., Jakobsen, H. H., Tram, C. M., and Kjaergaard, H. G.: Calculated hydrogen shift rate constants in substituted alkyl peroxy radicals, J. Phys. Chem. A, 122, 8665–8673, 2018. a
Pasik, D., Frandsen, B. N., Meder, M., Iyer, S., Kurtén, T., and Myllys, N.: Gas-Phase Oxidation of Atmospherically Relevant Unsaturated Hydrocarbons by Acyl Peroxy Radicals, J. Am. Chem. Soc., 146, 13427–13437, 2024a. a
Pasik, D., Iyer, S., and Myllys, N.: Cost-effective approach for atmospheric accretion reactions: a case of peroxy radical addition to isoprene, Phys. Chem. Chem. Phys., 26, 2560–2567, 2024b.
a,
b,
c
Riplinger, C. and Neese, F.: An efficient and near linear scaling pair natural orbital based local coupled cluster method, J. Chem. Phys., 138, 3,
https://doi.org/10.1063/1.4773581, 2013.
a
Riplinger, C., Sandhoefer, B., Hansen, A., and Neese, F.: Natural triple excitations in local coupled cluster calculations with pair natural orbitals, J. Chem. Phys., 139, 13,
https://doi.org/10.1063/1.4821834, 2013.
a
Sandhiya, L. and Senthilkumar, K.: Unimolecular decomposition of acetyl peroxy radical: a potential source of tropospheric ketene, Phys. Chem. Chem. Phys., 22, 26819–26827, 2020. a
Seal, P., Barua, S., Iyer, S., Kumar, A., and Rissanen, M.: A systematic study on the kinetics of H-shift reactions in pristine acyl peroxy radicals, Phys. Chem. Chem. Phys., 25, 28205–28212, 2023.
a,
b
Stark, M. S.: Epoxidation of alkenes by peroxyl radicals in the gas phase: structure- activity relationships, J. Phys. Chem. A, 101, 8296–8301, 1997.
a,
b
Vereecken, L. and Peeters, J.: The 1, 5-H-shift in 1-butoxy: A case study in the rigorous implementation of transition state theory for a multirotamer system, J. Chem. Phys., 119, 5159–5170, 2003. a
Vereecken, L. and Peeters, J.: Nontraditional (per) oxy ring-closure paths in the atmospheric oxidation of isoprene and monoterpenes, J. Phys. Chem. A, 108, 5197–5204, 2004. a
Vereecken, L., Vu, G., Wahner, A., Kiendler-Scharr, A., and Nguyen, H.: A structure activity relationship for ring closure reactions in unsaturated alkylperoxy radicals, Phys. Chem. Chem. Phys., 23, 16564–16576, 2021.
a,
b,
c,
d,
e
Viegas, L. P.: Exploring the reactivity of hydrofluoropolyethers toward OH through a cost-effective protocol for calculating multiconformer transition state theory rate constants, J. Phys. Chem. A, 122, 9721–9732, 2018. a
Viegas, L. P.: Simplified protocol for the calculation of multiconformer transition state theory rate constants applied to tropospheric OH-initiated oxidation reactions, J. Phys. Chem. A, 125, 4499–4512, 2021. a
Villenave, E., Lesclaux, R., Seefeld, S., and Stockwell, W. R.: Kinetics and atmospheric implications of peroxy radical cross reactions involving the CH3C (O) O2 radical, J. Geophys. Res.-Atmos., 103, 25273–25285, 1998. a
Wennberg, P. O., Bates, K. H., Crounse, J. D., Dodson, L. G., McVay, R. C., Mertens, L. A., Nguyen, T. B., Praske, E., Schwantes, R. H., Smarte, M. D., St Clair, J. M., Teng, A. P., Zhang, X., and Seinfeld, J. H.: Gas-phase reactions of isoprene and its major oxidation products, Chem. Rev., 118, 3337–3390, 2018. a
Xu, L., Møller, K. H., Crounse, J. D., Otkjær, R. V., Kjaergaard, H. G., and Wennberg, P. O.: Unimolecular reactions of peroxy radicals formed in the oxidation of
α-pinene and
β-pinene by hydroxyl radicals, J. Phys. Chem. A, 123, 1661–1674, 2019. a
Zhang, F. and Dibble, T. S.: Impact of tunneling on hydrogen-migration of the n-propylperoxy radical, Phys. Chem. Chem. Phys., 13, 17969–17977, 2011. a
Zhao, Y. and Truhlar, D. G.: The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals, Theor. Chem. Account., 120, 215–241, 2008. a
