Site- and conformer-specific reaction dynamics of glycine with the hydroxyl radical.

ABSTRACT: Understanding the state-to-state atomic-level dynamics of a chemical reaction is a central topic in modern chemistry. Moving beyond the traditional mode-specific reaction dynamics studies, here we investigate the concept of site and conformer specificity by studying the reaction of the glycine molecule (H₂NCH₂COOH) with the hydroxyl (OH) radical using first-principles theory. Conformer-specific quasi-classical trajectory computations on a 30-dimensional potential energy surface reveal three distinct H-abstraction pathways targeting the different functional groups. CH₂- and NH₂-H-abstraction proceed through direct, single-step mechanisms, whereas a two-step mechanism emerges for COOH-H-abstraction, where initial dehydrogenation frequently leads to

SUBMITTER: Gruber B 

PROVIDER: S-EPMC12789595 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature