Photodynamics of Methyl-Vinyl Criegee Intermediate: Different Conical Intersections Govern the Fates of Syn/Anti Configurations†

Ya-zhen Li; Jia-wei Yang; Lily Makroni; Wen-liang Wang; Feng-yi Liu

doi:10.1063/1674-0068/cjcp2006088

[1] R A Rasmussen. J. Air. Pollut. Control. Assoc, 22, 537(1972).

[2] A B Guenther, R K Monson, R Fall. J. Geophys. Res, 96, 10799(1991).

[3] S M Aschmann, R Atkinson. Environ. Sci. Technol, 28, 1539(1994).

[4] K T Kuwata, L C Valin, A D Converse. J. Phys. Chem. A, 109, 10710(2005).

[5] T. B. Nguyen, G. S. Tyndall, J. D. Crounse, and A. P. Teng, K. H. Bates, R. H. Schwantes, M. M. Coggon, L. Zhang, P. Feiner, D. O. Milller, K. M. Skog, J. C. Rivera-Rios, M. Dorris, K. F. Olson, A. Koss, R. J. Wild, S. S. Brown, A. H. Goldstein, J. A. de Gouw, W. H. Brune, F. N. Keutsch, J. H. Seinfeld, and P. O. Wennberg, Phys. Chem. Chem. Phys. 18, 10241 (2016).

[6] M F Vansco, B Marchetti, M I Lester. J. Chem. Phys, 149, 244309(2018).

[7] 10.1021/jacs.0c02360,(2020).

[8] I A Elayan, M H Almatarneh, J W Hollett. Chem. Phys, 530, 110649(2020).

[9] R Gutbrod, E Kraka, R N Schindler, D Cremer. J. Am. Chem. Soc, 119, 7330(1997).

[10] C A Taatjes, D E Shallcross, C J Percival. Phys. Chem. Chem. Phys, 16, 1704(2014).

[11] C T Yin, K Takahashi. Phys. Chem. Chem. Phys, 19, 12075(2017).

[12] N M Donahue, G T Drozd, S A Epstein, A A Presto, J H Kroll. Phys. Chem. Chem. Phys, 13, 10848(2011).

[13] J M Anglada, J González. and M. Torrent-Sucarrat, Phys. Chem. Chem. Phys, 13, 13034(2011).

[14] Z P Wang, Y A Dyakov, Y X Bu. J. Phys. Chem. A, 123, 1085(2019).

[15] V P Barber, S Pandit, A M Green, N Trongsiriwat, P J Walsh, S J Klippenstein, M I Lester. J. Am. Chem. Soc, 140, 10866(2018).

[16] R Dawes, B Jiang, H Guo. J. Am. Chem. Soc, 137, 50(2015).

[17] Y Z Li, Q Q Gong, L Yue, W L Wang, F Y Liu. J. Phys. Chem. Lett, 9, 978(2018).

[18] Y Z Li, Q Q Gong, J W Yang, Q Q Feng, T T Song, W L Wang, F Y Liu. Phys. Chem. Chem. Phys, 22, 15295(2020).

[19] P Å Malmqvist, B O Roos, B Schimmelpfennig. Chem. Phys. Lett, 357, 230(2002).

[20] J Finley, P Å Malmqvist, B O Roos. and L. Serrano-Andreés, Chem. Phys. Lett, 288, 299(1998).

[21] M Barbatti. WIREs. Comp. Mol. Sci, 1, 620(2011).

[22] L Yue, L Yu, C Xu, Y B Lei, Y J Liu, C Y Zhu. Chem. Phys. Chem, 18, 1274(2017).

[23] F Weigend, R Ahlrichs. Phys. Chem. Chem. Phys, 7, 3297(2005).

[24] G Karlström, R Lindh, P Å Malmqvist, B O Roos, U Ryde, V Veryazov, P O Widmark, M Cossi, B Schimmelpfennig, P Neogrády, L Seijo. Comp. Mater. SCI, 28, 222(2003).

[25] 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. 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. Ding, F. Lipparini, 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. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Keith, T. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. 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, Gaussian 09, Revision A.02, Wallingford CT: Gaussian, Inc., (2016).

[26] E. Wigner, Phys. Rev. 40, 749 (1932).

[27] J M Anglada, J M Bofill, S Olivella, A Solé. J. Am. Chem. Soc, 118, 4636(1996).

[28] L. Verlet, Phys. Rev. 159, 98 (1967).

[29] G Granucci, M Persico, A Zoccante. J. Chem. Phys, 133, 134111(2010).

[30] S. Mai, P. Marquetand, and L. González, WIREs Comput. Mol. Sci. 8, e1370 (2018).

[31] S. Mai, M. Richter, M. Heindl, M. F. S. J. Menger, A. J. Atkins, M. Ruckenbauer, F. Plasser, L. M. Ibele, S. Kropf, M. Oppel, P. Marquetand, and L. González, sharc-md.org (2019).

[32] MOLPRO, a Package of ab initio Programs, version 2012.1, see http://www.molpro.net.

[33] R L Caravan, M F Vansco, K Au, M A H Khan, Y L Li, F A F Winiberg, K Zuraski, Y H Lin, W Chao, N Trongsiriwat, P J Walsh, D L Osborn, C J Percival, J J M Lin, D E Shallcross, L Sheps, S J Klippenstein, C A Taatjes, M I Lester. Proc. Natl. Acad. Sci. USA, 117, 9733(2020).

[34] F Y Liu, K Morokuma. J. Am. Chem. Soc, 134, 4864(2012).

[35] Y Y Li, F Y Liu, B Wang, Q Q Su, W L Wang, K Morokuma. J. Chem. Phys, 145, 244311(2016).

[36] N Guo, B Wang, F Y Liu. Acta Chim. Sin, 76, 196(2018).