Abstract
Methanimine is a molecule of interest in astrobiology, as it is considered an abiotic precursor of the simplest amino acid glycine. Methanimine has been observed in the interstellar medium and in the upper atmosphere of Titan. In particular, it has been speculated that its polymerization can contribute to the formation of the haze aerosols that surround the massive moon of Saturn. Unfortunately, such a suggestion has not been proved by laboratory experiments. Methanimine is difficult to investigate in laboratory experiments because it is a transient species that must be produced in situ. To assess its potential role in the formation of Titan’s aerosol, we have performed a theoretical investigation of possible formation routes and dimerization. The aim of this study is to understand whether formation and dimerization of methanimine and, eventually, its polymerization, are possible under the conditions of the atmosphere of Titan. Results of high-level electronic structure calculations are reported.
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References
Balucani, N.: Int. J. Mol. Sci. 10, 2304 (2009)
Vuitton, V., Yelle, R.V., Anicich, V.G.: Astrophys. J. 647, L175–L178 (2006)
Balucani, N.: Chem. Soc. Rev. 41, 5473 (2012)
Vuitton, V., Dutuit, O., Smith, M.A., Balucani, N.: Chemistry of Titan’s atmosphere. In: Mueller-Wodarg, I., Griffith, C., Lellouch, E., Cravens, T. (eds.) Titan: Surface, Atmosphere and Magnetosphere. Cambridge University Press (2013)
Dutuit, O., Carrasco, N., Thissen, R., Vuitton, V., Alcaraz, C., Pernot, P., Balucani, N., Casavecchia, P., Canosa, A., Le Picard, S., Loison, J.-C., Herman, Z., Zabka, J., Ascenzi, D., Tosi, P., Franceschi, P., Price, S.D., Lavvas, P.: Astrophys. J. Suppl. Ser. 204, 20 (2013)
Lavvas, P.P., Coustenis, A., Vardavas, I.M.: Planet. Space Sci. 56, 27 (2008), Lavvas, P.P., Coustenis, A., Vardavas, I.M.: Planet. Space Sci. 56, 67 (2008)
Teslja, A., Nizamov, B., Dagdigian, P.J.: J. Phys. Chem. A 108, 4433 (2004)
Larson, C., Ji, Y.Y., Samartzis, P., Wodtke, A.M., Lee, S.H., Lin, J.J.M., Chaudhuri, C., Ching, T.T., Chem, J.: Phys. 125, 133302 (2006)
Israel, G., Szopa, C., Raulin, F., Cabane, M., Niemann, H.B., Atreya, S.K., Bauer, S.J., Brun, J.F., Chassefiere, E., Coll, P., Conde, E., Coscia, D., Hauchecorne, A., Millian, P., Nguyen, M.J., Owen, T., Riedler, W., Samuelson, R.E., Siguier, J.M., Steller, M., Sternberg, R., Vidal-Madjar, C.: Nature 438, 796 (2005)
Imanaka, H., Smith, M.A.: Proc. Natl. Acad. Sci. 107, 12423 (2010)
Gu, X., Kaiser, R.I., Mebel, A.M., Kislov, V.V., Klippenstein, S.J., Harding, L.B., Liang, M.C., Yung, Y.L.: Astrophys. J. 701, 1797 (2009)
Becke, A.D.: J. Chem. Phys. 98, 5648 (1993); Stephens, P.J., Devlin, F.J., Chabalowski, C.F., Frisch, M.J.: J. Phys. Chem. 98, 11623 (1994)
Dunning Jr., T.H.: J. Chem. Phys. 90, 1007 (1989), Woon, D.E., Dunning Jr., T.H.: J. Chem. Phys. 98, 1358 (1993), Kendall, R.A., Dunning Jr., T.H., Harrison, R.J.: J. Chem. Phys. 96, 6796 (1992)
Gonzales, C., Schlegel, H.B.: J. Chem. Phys. 90, 2154 (1989), J. Phys. Chem. 94, 5523 (1990)
Bartlett, R.J.: Annu. Rev. Phys. Chem. 32, 359 (1981), Raghavachari, K., Trucks, G.W., Pople, J.A., Head-Gordon, M.: Chem. Phys. Lett. 157, 479 (1989), Olsen, J., Jorgensen, P., Koch, H., Balkova, A., Bartlett, R.J.: J. Chem. Phys. 104, 8007 (1996)
Moore, C.E.: Atomic Energy Levels. Natl. Bur. Stand (U.S.) Circ. N. 467, U.S., GPO, Washington, DC (1949)
Martin, J.M.L., de Oliveira, G.: J. Chem. Phys. 111, 1843 (1999), Parthiban, S., Martin, J.M.L.: J. Chem. Phys. 114, 6014 (2001)
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery Jr., J.A., Peralta, J.E., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cosi, M., Rega, N., Milla, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J.V., Cioslowski, J., Fox, D.J.: Gaussian, Inc., Wallingford CT (2009)
Flükiger, P., Lüthi, H.P., Portmann, S., Weber, J.: MOLEKEL 4.3: Swiss Center for Scientific Computing, Manno (Switzerland) (2000-2002), Portmann, S., Lüthi, H.P.: Chimia 54, 766 (2000).
Balucani, N., Bergeat, A., Cartechini, L., Volpi, G.G., Casavecchia, P., Skouteris, D., Rosi, M.: J. Phys. Chem. 113, 11138 (2009)
Balucani, N., Leonori, F., Petrucci, R., Stazi, M., Skouteris, D., Rosi, M., Casavecchia, P.: Faraday Discussions 147, 189 (2010)
Rosi, M., Falcinelli, S., Balucani, N., Casavecchia, P., Leonori, F., Skouteris, D.: Theoretical study of reactions relevant for atmospheric models of titan: Interaction of excited nitrogen atoms with small hydrocarbons. In: Murgante, B., Gervasi, O., Misra, S., Nedjah, N., Rocha, A.M.A.C., Taniar, D., Apduhan, B.O. (eds.) ICCSA 2012, Part I. LNCS, vol. 7333, pp. 331–344. Springer, Heidelberg (2012)
Balucani, N., Alagia, M., Cartechini, L., Casavecchia, P., Volpi, G.G., Sato, K., Takayanagi, T., Kurosaki, Y.: J. Am. Chem. Soc. 122, 4443 (2000)
Balucani, N., Skouteris, D., Leonori, F., Petrucci, R., Hamberg, M., Geppert, W.D., Casavecchia, P., Rosi, M.: J. Phys. Chem. A 116, 10467 (2012)
Kurosaki, Y., Takayanagi, T., Sato, K., Tsunashima, S.: J. Phys. Chem. A 102, 254 (1998)
Jursic, B.S.: Int. J. Quantum Chem. 71, 481 (1999)
Fokin, A.A., Shubina, T.E., Gunchenko, P.A., Isaev, S.D., Yurchencko, A.G., Schreiner, P.R.: J. Am. Chem. Soc. 124, 10718 (2002), Schreiner, P., Fokin, A.A., Schleyer, P.V.R., Schaefer III, H.F.: Fundamental World of Quantum Chemistry. In: Bründas, E.J., Kryachko, E.S. (eds.), vol. II, pp. 349–375. Kluwer, The Netherlands (2003)
Takayanagi, T., Kurosaki, Y., Yokoyama, K.: Int. J. Quantum Chem. 79, 190 (2000)
Ouk, C.-M., Zvereva-Loëte, N., Bussery-Honvault, B.: Chem. Phys. Letters 515, 13 (2011)
Travers, M.J., Cowles, D.C., Clifford, E.P., Ellison, G.B.: J. Chem. Phys. 111, 5349 (1999)
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Rosi, M., Falcinelli, S., Balucani, N., Casavecchia, P., Skouteris, D. (2013). A Theoretical Study of Formation Routes and Dimerization of Methanimine and Implications for the Aerosols Formation in the Upper Atmosphere of Titan. In: Murgante, B., et al. Computational Science and Its Applications – ICCSA 2013. ICCSA 2013. Lecture Notes in Computer Science, vol 7971. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-39637-3_4
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DOI: https://doi.org/10.1007/978-3-642-39637-3_4
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