Atmospheric oxidation of new “green” solvents – Part 2: methyl pivalate and pinacolone

Mapelli, Caterina; Donnelly, James K.; Hogan, Úna E.; Rickard, Andrew R.; Robinson, Abbie T.; Byrne, Fergal; McElroy, Con Rob; Curchod, Basile F. E.; Hollas, Daniel; Dillon, Terry J.

doi:https://doi.org/10.5194/acp-23-7767-2023

Articles | Volume 23, issue 13

https://doi.org/10.5194/acp-23-7767-2023

© Author(s) 2023. This work is distributed under
the Creative Commons Attribution 4.0 License.

https://doi.org/10.5194/acp-23-7767-2023

© Author(s) 2023. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 23, issue 13

Research article

|

14 Jul 2023

Research article |

| 14 Jul 2023

Atmospheric oxidation of new “green” solvents – Part 2: methyl pivalate and pinacolone

Caterina Mapelli, James K. Donnelly, Úna E. Hogan, Andrew R. Rickard, Abbie T. Robinson, Fergal Byrne, Con Rob McElroy, Basile F. E. Curchod, Daniel Hollas, and Terry J. Dillon

Supplement

https://doi.org/10.5194/acp-23-7767-2023-supplement

Model code and software

Gaussian 16 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. L. Ding, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox https://gaussian.com/gaussian16/

NEWTON-X a package for Newtonian dynamics close to the crossing seam Documentation based on NEWTON-X version 1.4 (https://newtonx.org/download/) M. Barbatti https://doi.org/10.13140/2.1.4713.0561

Short summary

Solvents are chemical compounds with countless uses in the chemical industry, and they also represent one of the main sources of pollution in the chemical sector. Scientists are trying to develop new green safer solvents which present favourable advantages when compared to traditional solvents. Since the assessment of these green solvents often lacks air quality considerations, this study aims to understand the behaviour of these compounds, investigating their reactivity in the troposphere.