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Theoretical study on the mechanism of CH 3 NH 2 and O 3 atmospheric reaction

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Abstract

Reaction pathways of methylamine with ozone on the singlet potential energy profile have been investigated at the RB3LYP/6-311 ++G (3df–3pd) computational level. Calculated results reveal that six kinds of products P1 (CH3NO + H2O2), P2 (CH3NH + OH + O2), P3 (NH2CH + HO2+ OH), P4 (CH2NH + H2O +O2), P5 (NH2CH2OH + O2), P6 (NH3+ CH2O +O2) are obtained through variety of transformation of one reactant complex C1. Cleavage and formation of the chemical bonds in the reaction pathways have been discussed using the structural parameters. Based on the calculations, the title reaction leads to NH3+ CH2O + O2 as thermodynamic adducts in an exothermic process by −76.28 kcal/mol in heat realizing and spontaneous reaction by −86.71 kcal/mol in standard Gibbs free energy. From a kinetic viewpoint, the production of CH3NH + OH + O2 adducts with one transition state is the most favoured path.

A possible mechanism for the CH3NH2+O3 reaction on the singlet state are suggested. Six kinds of products from one reactant complex C1 are obtained. Cleavage and formation of chemical bonds in the reaction pathways are discussed using structural parameters.

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References

  1. Mitchell S C and Zhang A Q 2001 Clin. Chim. Acta 312 107

  2. Corbin D, Schwarz S and Sonnichsen G 1997 Catal. Today 37 71

  3. Huerta F, Morallon E, Perez J M, Vazquez J L and Aldaz A 1999 J. Electroanal. Chem. 469 159

  4. Tian W, Wang W, Zhang Y and Wang W 2009 Int. J. Quantum. Chem. 109 1566

  5. Liua J, Lva C, Guoa Y and Wangb G 2013 Appl. Surf. Sci. 271 291

  6. http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid$=$3518#x351

  7. Li X, Meng L and Zhang S 2007 J. Mol. Struct. 847 52

  8. Alhambra C, Sanchez M L, Corchado J C, Gao J and Truhlar D G 2002 Chem. Phys. Lett. 355 388

  9. Kaye J A and Strobel D F 1983 ICARUS 55 399

  10. Zhu S, Li Q, Dua Y, Yang X, Fan J and Dong Z 2010 Toxicol. In Vitro 24 809

  11. Chintharlapalli S, Papineni S, Baek S J, Liu S and Safe S 2005 Mol. Pharmacol. 68 1782

  12. Peel J B and Willett G D 1975 J. Chem. Soc. Faraday Trans. II 71 1799

  13. Tiwary S and Mukherjee A 2009 J. Mol. Struct.: THEOCHEM 3 57

  14. Zhang L, Liu H, Tang H and Huang T 2014 Chem. Pap. 68 145

  15. Kayi H, Kaiser R and Head J 2011 Phys. Chem. Chem. Phys. 13 11083

  16. Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery J A Jr, Vreven T, Kudin K N, Burant J C, Millam J M, Iyengar S S, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson G A, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox J E, Hratchian H P, Cross J B, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Ayala P Y, Morokuma K, Voth G A, Salvador P, Dapprich S, Daniels A D, Strain M C, Farkas O, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Oritz J V, Cui Q, Baboul A G, Clifford S, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin R L, Fox D J, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Gonzalez C and Pople J A 2003 Gaussian 03, Revision B.03. Gaussian Inc., Pittsburgh, PA

  17. Becke A D (993 J. Chem. Phys. 98 1372

  18. Lee C, Yang W and Parr R G 1988 Phys. Rev. B37 785

  19. Biegler-Kning F 2000 AIM2000 Ver 1.0. University of Applied Science, Bielefeld, Germany

  20. Bader R F W 1990 Atoms in molecules – a quantum theory (Oxford: Oxford University Press)

  21. Bader R F W 1991 Chem. Rev. 91 893

  22. NIST Chemistry WebBook, NIST Standard Reference Database Number 69, www.nist.gov

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Authors and Affiliations

  1. Department of Chemistry, University of Zanjan, P O Box 45371-38791, Zanjan, Iran

    SAMIRA VALEHI & MORTEZA VAHEDPOUR

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  1. SAMIRA VALEHI
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  2. MORTEZA VAHEDPOUR
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Correspondence to MORTEZA VAHEDPOUR.

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Supplementary Information

Cartesian coordinate and frequencies of the reactants, products, intermediates and transition states involved in the CH3NH2+ O3reaction at the RB3LYP/6-311 + G(3df-3pd) level of theory are collected in the supplementary data. For details, see www.ias.ac.in/chemsci.

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VALEHI, S., VAHEDPOUR, M. Theoretical study on the mechanism of CH 3 NH 2 and O 3 atmospheric reaction. J Chem Sci 126, 1173–1180 (2014). https://doi.org/10.1007/s12039-014-0640-x

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