Theoretical study on the kinetics and mechanism of the atmospheric oxidation of acenaphthylene initiated by hydroxyl radical. Hydrogen Abstraction pathway

Subject Areas :

maryam talebi ¹ (chemistry department)
Ehsan Zahedi ² ()
Abolfazl Shiroudi ³ (chemistry department)
Behzad Chahkandi ⁴ (chemistry department)

Received: 2020-10-19 Accepted : 2021-02-02 Published : 2020-11-21

Keywords: mechanism, Kinetics, Acenaphthylene, density functional theory,

Abstract :

In this research kinetics and mechanism of the atmospheric hydrogen abstraction of acenaphthylene initiated by hydroxyl radical has been investigated theoretically at the MN15L/aug-cc-pVTZ level of theory. The hydrogen abstraction from the four possible positions are exergonic and exothermic processes. The rate constants (with and without correction by quantum tunneling effects of Wigner and Eckart), activation energies, and activation themodynamic parameters indicated that hydrogen abstraction of acenaphthylene by hydroxyl radical from 4 pathways are kinetically controlled. The values of branching ratios exhibited that the products of hydrogen abstraction reactions from positions 2, 3, and 4 can be observed. . .