A theoretical study of the thermal decomposition of fluoromethanethiol (CH2FSH)

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发布日期
DOI 10.1039/A904748D
影响因子 3.676
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摘要

A potential energy surface for the unimolecular decomposition of fluoromethanethiol has been reported at the G2(MP2) level of theory. Eleven product channels of CH2FSH were fully detailed. Five possible decomposition pathways of the CH3SF isomer were also examined. The calculations reveal that the four-center 1,2-HF elimination mechanism rather than the bond scission mechanism dominates the decomposition of both CH2FSH and CH3SF. The rate coefficients of the formation of HF at the high-pressure limit were deduced. The enthalpies of formation (ΔfH0° and ΔfH298°) of thirteen sulfur-containing species involved in the CH3SF system were predicted at the G2(MP2) level.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

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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