Theoretical investigation of the dissociation chemistry of formyl halides in the gas phase
Literature Information
Anchal Gahlaut, Manikandan Paranjothy
Halogen substituted analogues of formaldehyde, HXCO (X = F, Cl, Br, and I), play a crucial role in the degradation of stratospheric ozone. Several spectroscopic and quantum chemistry investigations of the dissociation chemistry of formyl halides have been reported in the literature. Due to their importance in combustion and atmospheric chemistry, we investigated the gas phase dissociation of formyl halides using electronic structure theory, direct chemical dynamics simulations, and Rice–Ramsperger–Kassel–Marcus rate constant calculations. Chemical dynamics simulations were performed using density functional B3LYP/6-31G* theory with suitable effective core potentials for the halogen atoms. Simulations showed multiple pathways and mechanisms for the dissociation of formyl halides. The major reaction products were HX + CO which formed via direct and indirect pathways. Trajectory lifetime distribution calculations indicated non-statistical dissociation dynamics.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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