Quantum investigation of the reaction between triplet oxygen O(3P) atom and butadiene-Reference-Cited by-同舟云学术

Quantum investigation of the reaction between triplet oxygen O(3P) atom and butadiene

Published:2023-05-15 Issue:2 Volume:7 Page:1-11
ISSN:2587-1722
Container-title:Turkish Computational and Theoretical Chemistry
language:en
Short-container-title:Turkish Comp Theo Chem (TC&TC)

Author:

MESSAOUDI Boulanouar¹^ORCID,CHERIET Mouna²^ORCID,DJEMIL Rayenne³^ORCID,KHATMİ Djameleddine⁴^ORCID

Affiliation:

1. Higher school in applied sciences

2. Medicinal plants research unit (URPM.3000, Laghouat) attached to the biotechnology research center (CRBt 2500, Constantine), Constantine, Algeria

3. Laboratory of Computational Chemistry and Nanostructures, University May 8, 1945, P.O. Box 401, Guelma, 24000, Algeria

4. Institute of Molecular Sciences ISM2 Marseille. France

Abstract

We have explored the potential energy surface of the triplet oxygen atom O(3P) reaction with 1,3-butadiene at CBS-QB3 levels of theory. Possible different pathways have been determined to better understand the reaction mechanism. Thus, the first pathway of the oxidation of 1,3-butadiene by the triplet oxygen O(3P) is show that the major product is CH3-CO-CH=CH2. The results agree with those obtained experimentally in relative to the reaction enthalpies. The transition state theory (TST) was employed to compute rate constants over the temperature range 297-798K. The obtained results have shown that the electrophilic O-addition pathways on the double bond are dominant up in the temperature range. The activation energy is in line with the proposed addition mechanism.

Publisher

Turkish Computational and Theoretical Chemistry

Subject

Materials Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry, Genetics and Molecular Biology (miscellaneous),Molecular Medicine,Biochemistry

Reference49 articles.

1. [1] R. Atkinson, “Gas-phase tropospheric chemistry of organic compounds: a review,” Atmospheric Environment. Part A. General Topics, 24 (1990) 1-41.

2. [2] B.J. Finlayson-Pitts, J.N. Pitts, “Chemistry of the Upper and Lower Atmosphere,” Academic Press, San Diego, 2000.

3. [3] R.J. Cvetanović, “Evaluated chemical kinetic data for the reactions of atomic oxygen O(3P) with unsaturated hydrocarbons,” Journal of Physical Chemistry Reference Data, 16 (1987) 261-326.

4. [4] D.L. Baulch, C.T. Bowman, C.J. Cobos, et al., “Evaluated Kinetic Data for Combustion Modeling: Supplement II,” Journal of Physical Chemistry Reference Data, 34 (2005) 757.

5. [5] V.D. Knyazev, V.S. Arutyunov, V.I. Vedeneev, “The mechanism of O(3P) atom reaction with ethylene and other simple olefins,” International Journal of Chemistry Kinetics, 24 (1992) 545-561.