Theoretical studies of the reactions of 1,2-Ethanediol with triplet oxygen and hydrogen atoms

Abstract

An direct kinetics study of the (CH₂OH)₂ + O(³P) and (CH₂OH)₂ + H reactions was performed over the temperature range of 300–1500 K. The geometries of all stationary points were optimised at the M06-2X/cc-pVQZ level of theory. The electronic energies were refined by CCSD(T)/CBS and QCISD(T)/cc-pVTZ methods. The rate coefficients were calculated using canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) correction. The results showed that the channels of hydrogen abstraction from the CH₂ group were most kinetically favourable at the temperature less than 1300 K and have positive temperature dependence. The OH-transfer channels were ignorable.

GRAPHICAL ABSTRACT

KEYWORDS:

• 1,2-Ethanediol
• Triplet oxygen atom
• hydrogen atom
• rate coefficient

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The financial support is form the National Natural Science Foundation of China [grant number 51876141, 52176122].