Structural refinement of the perfluorooctanesulfonate anion and its graphite intercalation compounds
Literature Information
The optimized structure for the perfluorooctanesulfonate (PFOS) anion is obtained using hybrid density functional theory (B3LYP) with basis set 3-21G*, and indicates a helical conformation of the carbon backbone and a chain twist angle of 20°. From XRD data on a stage 2 CxPFOS prepared from mixed hydrofluoric acid–nitric acid solution, refinement gives chain orientation (60°) and twist angles (16°). CxPFOS samples prepared in 48% hydrofluoric acid are modeled using stage disorder, and peak width analyses indicate that these GICs correspond to solid solutions of 2nd and 3rd staging, with disorder-induced broadening increasing as the constituent stage fractions become similar in size.
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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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