Probing the Thermochemistry Properties and Rate Kinetics of Trimethyl Phosphate (TMP): An H‑Atom Abstraction (HAA) Reactions Perspective

Trimethyl Phosphate (TMP), an organophosphorus liquid
compound,
is valued for its versatile qualities and applications in various
fields. In modern chemical research and industry, processes involving
Trimethyl Phosphate are optimized for minimal negative environmental
impact, and scientific advancement is driven by adherence to stringent
regulations to provide sustainable solutions and resource preservation.
Thermochemical insights enhance our understanding of monomer incorporation,
initiation, and propagation energetics. This study comprehensively
investigates the thermochemistry and rate kinetics that govern H-atom
abstractions in TMP through advanced computational techniques. The
theoretical framework encompasses methodologies for conducting conformer
searches, exploring transition states, and performing energy calculations.
This study calculates rate constants for eight H-atom abstraction
reactions involving TMP with stable species, O2 (oxygen),
H (hydrogen), and radicals [ȮH (hydroxyl), ĊH3 (methyl), CH3Ȯ (methoxy), HȮ2 (hydroperoxyl), ṄH2 (amino), and ĊN (cyano)],
and further analogies are related to barrier heights. Bond dissociation
energies are also determined, highlighting TMP’s susceptibility
to various reaction pathways. The discussion and findings elucidate
the need for further experimental validation for practical applications
of TMP in chemical synthesis, combustion, flame-retardant technologies,
environmental processes, and pharmaceutical research.