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Supplementary material from "Mechanisms of glycine formation in cold interstellar media: a theoretical study"

Posted on 2024-04-02 - 17:42
The possibility of formation of glycine (Gly) from fundamental gas molecules in cold interstellar media was studied using quantum chemical methods, TST and NVE-MDSH. This theoretical study emphasized five photochemical pathways in the S1 state, thermochemical processes after nonradiative S1→S0 relaxations, and photo-to-thermal energy conversion in the NVE ensemble. The optimized reaction pathways suggested that to generate a reactive singlet dihydroxy carbene (HOCOH) intermediate, photochemical pathways involving the H2O…CO VdW and H2O-OC H-bond precursors (Ch (1)_Step (1)) possess considerably lower energy barriers than the S0 state pathways. ∆Gǂ calculated after the nonradiative S1→S0 relaxations indicated higher spontaneous temperatures (Ts) for formation of the HOCOH intermediate (Ch (1)_Step (1)) than for Gly formation (Ch (1)_Step (2) and Ch (4)). Although the termolecular reaction in Ch (4) possesses a low energy barrier, and is thermodynamically favorable, the high exothermic S1→S0 relaxation energy leads to separation of the weakly associated H2O…CH2NH…CO complex into single molecules. The NVE-MDSH results also confirmed that the molecular processes after the S1→S0 relaxations are thermally selective, and because the nonradiative S1→S0 relaxation temperatures are exceedingly higher than Ts, the formation of Gly on consecutive reaction pathways is nonsynergistic with low yields and several side products.


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Pannipa Panajapo
Parichart Suwannakham
Phorntep Promma
Kritsana Sagarik
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