Azide addition to Sc2@C66: favorable activity on unsaturated linear triquinanes and dramatic reactivity difference compared with the free C66 cage
Literature Information
Qiao-Zhi Li, Jia-Jia Zheng, Xiang Zhao
Density functional theory calculations on methyl azide additions to C66 and Sc2@C2v(4059)-C66 suggest that the best addition sites type E[5,6]-56 bond e2 and the new type D[5,6]-55 bond d for C66 and type G[5,5]-66 bond g for Sc2@C66 are located on the unsaturated linear triquinane moieties.
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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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