Kinetics of Vinyl Radical with Chlorine Molecules, A Theoretical Study

Document Type : Regular Article

Authors

1 Department of Chemistry, College of Science, Shiraz University, Shiraz, Iran. Department of Chemistry, Faculty of Science, Sultan Qaboos University, Muscat, Sultanate of Oman

2 Department of Chemistry, College of Science, Shiraz University, Shiraz, Iran

10.22036/pcr.2023.419010.2428

Abstract

Different compounds are created when chlorine molecules and vinyl radicals react. Over the lowest doublet potential energy surface, a potential mechanism for this reaction has been put forth at the CBS-QB3 and CCSD(T)/CBSB3 levels of theory. According to theoretical kinetics studies, the dominant product in this system is CH2Cl-CHCl. One deep potential well and 10 distinct channels make up the doublet surface for the reaction in the title. The Single-well multichannel RRKM method along with steady-state approximation for the corresponding intermediate (RRKM-SSA) have been used to estimate the rate constants for the formation of the most likely products that pass through the energized pre-reaction adduct over the temperature and pressure ranges of 300 to 3000 K and 5 to 10,000 Torr. The pressure dependence of various channels is also examined.

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Kinetics of Vinyl Radical with Chlorine Molecules, A Theoretical Study

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History

  • Receive Date: 02 October 2023
  • Accept Date: 04 October 2023

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