The detoxication of DMMP (Dimethyl methylphosphonate) and DMPT (O, S-dimethyl methylphosphonothiolate) via hydrogenation have been investigated computationally employing density functional theory (DFT). In this present study, we aim to explore the direct molecular H₂ assisted as well as ammonia-borane (NH₃BH₃) and 3-methyl-1,2-BN-cyclopentane (denoted as cy-AB) assisted hydrogenation pathways of DMMP and DMPT in order to detoxify them. The detoxication of DMMP has been carried out by successive elimination of two -OMe groups. However, in the case of DMPT, two possibilities have been identified because of two different substituents, -OMe and -SMe. In possibility-I, the elimination of the -OMe group occurs at the beginning, followed by the -SMe group, whereas in possibility-II, the reverse order of elimination occurs for -OMe and -SMe groups. During the detoxication of DMMP using both NH₃BH₃ and cy-AB as the assisting reagents, the first step has been identified as the rate-determining step (RDS) in which the hydrogens attached to the N- and B-centers of NH₃BH₃ are transferred to the O-center of PO and P-center, respectively. In harmony with DMMP detoxication, for DMPT also, analyzing the activation barriers, it can be articulated that for both NH₃BH₃ and cy-AB assisted pathways, both the possibilities are equally feasible as in both the possibilities the common first step is the RDS. Therefore, our computational study is designed to explore the assisting efficiency of NH₃BH₃ and its cyclic analogue for detoxifying the OPCs.

已经使用密度泛函理论 (DFT) 计算研究了 DMMP（甲基膦酸二甲酯）和 DMPT（O，S-二甲基甲基硫代膦酸酯）通过氢化的解毒。在本研究中，我们的目标是探索直接分子 H ₂辅助以及氨硼烷 (NH ₃ BH ₃) 和 3-甲基-1,2-BN-环戊烷（表示为 cy-AB）辅助 DMMP 和 DMPT 的氢化途径，以使其解毒。DMMP 的解毒是通过连续消除两个 -OMe 基团来实现的。然而，在 DMPT 的情况下，由于两个不同的取代基 -OMe 和 -SMe，已经确定了两种可能性。在可能性-I 中，-OMe 基团的消除发生在开始，然后是-SMe 基团，而在可能性-II 中，-OMe 和-SMe 基团的消除顺序相反。在使用 NH ₃ BH ₃和 cy-AB 作为辅助试剂的 DMMP 脱毒过程中，第一步已被确定为定速步骤 (RDS)，其中氢连接到 NH 的 N-和 B-中心₃ BH₃分别转移到 P O 和 P中心的O 中心。与 DMMP 解毒相一致，对于 DMPT 分析激活障碍，可以明确指出，对于 NH ₃ BH ₃和 cy-AB 辅助途径，这两种可能性都是同样可行的，因为在这两种可能性中，共同的第一步是RDS。因此，我们的计算研究旨在探索 NH ₃ BH ₃及其环状类似物对 OPCs 解毒的辅助效率。