Over recent years, multiple theoretical methods have been implemented to estimate the role of non-thermal reactions on the product distributions of both low- and high-temperature combustion processes. In addition, the need to develop a consistent approach to tackle the intersystem crossing between potential energy surfaces with different multiplicity is increasingly requested for kinetic calculations of gas-phase reactions. This study aims to identify the products resulting from the O(3P) + 2,5-dimethylfuran (2,5-DMF) reaction and to build up a dynamic model accounting for the product formation by solving a 1-dimensional RRKM/Master Equation combined with microcanonical rate coefficients from non-adiabatic unimolecular reactions. The simulations have been carried out by using the MultiWell program package, which clearly uncovered the involvement of non-thermal reactions based on the postulated unimolecular reaction pathways spanning across the potential energy surfaces of the 2,5-DMF + O(3P) adduct. The experiments have been performed by using a vacuum ultraviolet synchrotron radiation at the Advanced Light Source (ALS) of the Lawrence Berkeley National Laboratory (LBNL). Products have been identified on the basis of mass-to-charge ratios, photoionization spectra, and adiabatic ionization energies, at the temperature of 550 K and the pressure of 8 Torr

Experimental and theoretical study on the dynamics of O(3P) + 2,5-Dimethylfuran reaction: Unveiling the role of the intersystem crossing and the non-Boltzmann product distributions

ACS Spring Meeting 2021

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