Theoretical and experimental study of the OH radical with 3-bromopropene gas phase reaction rate coefficients temperature dependence
Mauro González Vera
CONICET, Instituto de Altos Estudios Espaciales “Mario Gulich”, UNC-CONAE, Falda del Cañete, Córdoba, Argentina
Search for more papers by this authorCorresponding Author
Pablo Marcelo Cometto
CONICET, Instituto de Altos Estudios Espaciales “Mario Gulich”, UNC-CONAE, Falda del Cañete, Córdoba, Argentina
Correspondence
Pablo Marcelo Cometto, CONICET, Instituto de Altos Estudios Espaciales “Mario Gulich”, UNC-CONAE, Falda del Cañete, Ruta provincial 45 km 8, Córdoba, Argentina.
Email: [email protected]
Search for more papers by this authorJuan Manuel Casañas
CONICET, Instituto de Altos Estudios Espaciales “Mario Gulich”, UNC-CONAE, Falda del Cañete, Córdoba, Argentina
Search for more papers by this authorGlauco F. Bauerfeldt
Departamento de Química Fundamental, Instituto de Química, Universidade Federal Rural do Rio de Janeiro, Rio de Janeiro, Brazil
Search for more papers by this authorAbdelwahid Mellouki
Institut de Combustion, Aérothermique, Réactivité et Environnement (ICARE), CNRS, Orléans Cedex 02, France
Search for more papers by this authorMauro González Vera
CONICET, Instituto de Altos Estudios Espaciales “Mario Gulich”, UNC-CONAE, Falda del Cañete, Córdoba, Argentina
Search for more papers by this authorCorresponding Author
Pablo Marcelo Cometto
CONICET, Instituto de Altos Estudios Espaciales “Mario Gulich”, UNC-CONAE, Falda del Cañete, Córdoba, Argentina
Correspondence
Pablo Marcelo Cometto, CONICET, Instituto de Altos Estudios Espaciales “Mario Gulich”, UNC-CONAE, Falda del Cañete, Ruta provincial 45 km 8, Córdoba, Argentina.
Email: [email protected]
Search for more papers by this authorJuan Manuel Casañas
CONICET, Instituto de Altos Estudios Espaciales “Mario Gulich”, UNC-CONAE, Falda del Cañete, Córdoba, Argentina
Search for more papers by this authorGlauco F. Bauerfeldt
Departamento de Química Fundamental, Instituto de Química, Universidade Federal Rural do Rio de Janeiro, Rio de Janeiro, Brazil
Search for more papers by this authorAbdelwahid Mellouki
Institut de Combustion, Aérothermique, Réactivité et Environnement (ICARE), CNRS, Orléans Cedex 02, France
Search for more papers by this authorAbstract
In this work, the rate-determining steps of the OH radical + 3-bromopropene gas phase reaction were studied, which could explain for the possible negative activation energy observed in experiments. To obtain new kinetic parameters and data for critical revisions, a reinvestigation of the rate coefficient (k) and its temperature dependence was carried out using the PLP-LIF technique, in the 254- to 371-K range. Moreover, quantum-mechanical and canonical variational transition state theory calculations were performed, taking into consideration four OH addition and two β-hydrogen atom abstraction reaction channels. The proposed kinetic model fits to the observed experimental Arrhenius behavior, and three not negligible reaction pathways are described for the first time.
Supporting Information
| Filename | Description |
|---|---|
| poc4555-sup-0001-Supporting_informationrev (2).docxWord 2007 document , 265.8 KB |
Data S1. Supporting Information. |
Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
REFERENCES
- 1R. E. Gosselin, H. C. Hodge, R. P. Smith, M. N. Gleason, Clinical Toxicology of Commercial Products, 4th ed., Williams and Wilkins, Baltimore 1976.
- 2K. Othmer, Encyclopedia of Chemical Technology, 3rd ed. Vol. 1-26, John Wiley and Sons, New York 1978.
- 3 M. J. O'Neil (Ed), The Merck Index—An Encyclopedia of Chemicals, Drugs, and Biologicals, 13th ed., Merck and Co., Inc., Whitehouse Station 2001.
- 4V. O. Sheftel, Indirect Food Additives and Polymers, Lewis Publishers, Migration and Toxicology, Boca Raton, FL 2000.
10.1201/9781482293821 Google Scholar
- 5https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/90590
- 6B. J. Finlayson-Pitts, J. N. Pitts, Chemistry of the Upper and Lower Atmosphere, Academic Press 2000.
- 7J. Albaladejo, A. Notario, C. A. Cuevas, B. Ballesteros, E. Martínez, J. Atmos. Chem. 2003, 45, 35.
- 8E. Martínez, B. Cabañas, A. Aranda, P. Martín, R. P. Wayne, J. Chem. Soc.-Faraday Trans. 1996, 92, 4385.
- 9J. Albaladejo, B. Ballesteros, E. Jiménez, Y. Díaz de Mera, E. Martínez, Atmos. Environ. 2003, 37, 2919.
- 10R. Atkinson, J. Arey, Chem. Rev. 2003, 103, 4605.
- 11P. Cometto, P. Dalmasso, R. Taccone, S. Lane, A. Mellouki, F. Oussar, V. Daële, G. Le Bras, J. Phys. Chem. A. 2008, 112, 4444.
- 12P. Cometto, V. Daële, M. Idir, S. Lane, A. Mellouki, J. Phys. Chem. A. 2009, 113, 10745.
- 13M. Aguilera Sammaritano, M. González Vera, P. M. Cometto, T. Tejero, G. Bauerfeldt, A. Mellouki, Chem. Phys. Lett. 2020, 755, 137757.
- 14J. Abbatt, J. Anderson, J. Phys. Chem. 1991, 95, 2382.
- 15T. D. S. Barbosa, J. Nieto, P. Cometto, S. Lane, G. Bauerfeldt, G. Arbilla, RSC Adv. 2014, 4, 20830.
- 16S. Peirone, J. Nieto, P. Cometto, T. Da Silva Barbosa, G. Bauerfeldt, G. Arbilla, S. Lane, J. Phys. Chem. A. 2015, 119, 3171.
- 17Y. Zhang, Y. Sun, J. Sun, R. Wang, Comput. Theor. Chem. 2017, 1102, 114.
- 18A. Mellouki, S. Téton, G. Le Bras, Int. J. Chem. Kinet. 1995, 27, 791.
- 19I. Levine, Quantum Chemistry, Prentice Hall, New Jersey 2000.
- 20A. D. Becke, J. Chem. Phys. 1993, 98, 1372.
- 21T. H. Dunning, J. Chem. Phys. 1989, 90, 1007.
- 22M. Frisch, G. Trucks, H. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. Hratchian, A. Izmaylov, J. Blondo, G. Zheng, J. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hadsegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. Montgomery Jr., J. Peralta, F. Ogliaro, M. Bearpark, J. Heyd, E. Brothers, K. Kund, V. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. Burant, S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. Millam, M. Klene, J. Knox, J. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. Stratmann, O. Yazyev, A. Austin, R. Cammi, C. Pomelli, J. Ochterski, R. Martin, K. Morokuma, V. Zakrzewski, G. Voth, P. Salvador, J. Dannenberg, J. F. Farkas, S. Dapprich, A. Daniels, O. Ortiz, J. Cioslowski, D. J. Fox, Gaussian09, (RevisionA.02), Gaussian, Inc., Wallingford, CT 2009.
- 23K. Fukui, J. Phys. Chem. 1970, 74, 4161.
- 24P. Ayala, H. Schlegel, J. Chem. Phys. 1998, 108, 2314.
- 25R. Oliveira, G. F. Bauerfeldt, Int. J. Quantum Chem. 2012, 112, 3132.
- 26G. S. Vieira, L. G. F. Santos; C. S. Almeida, T. N. Tejero, N. F. Xavier Jr., G. S. Machado, G. F. Bauerfeldt. Assessment of Uni and Bimolecular Reaction Kinetics of Dimethoxymethane with the KINPRO Package. In: 10th European Combustion Meeting, 2021, Virtual Edition. Proceedings of the European Combustion Meeting 2021, 2021.
- 27A. Fernandez-Ramos, B. A. Ellingson, B. C. Garrett, D. G. Truhlar, Rev. Comput. Chem. 2007, 23, 125.
- 28I. Díaz-Acosta, J. Alvarez-Idaboy, A. Vivier-Bunge, Int. J. Chem. Kinet. 1999, 31, 29.
- 29C. J. Cramer, Essentials of Computational Chemistry Theories and Models, John Wiley and Sons, New York 2004.
