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

Abstract

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, O 2 (oxygen), H (hydrogen), and radicals [ȮH (hydroxyl), ĊH 3 (methyl), CH 3 Ȯ (methoxy), HȮ 2 (hydroperoxyl), ṄH 2 (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.