Disorder in the hydrogen-atoms uninvolved in hydrogen bonds in a metal–organic framework
文献信息
Organic and hybrid materials are emerging classes of materials with interesting properties inclusive of ferroelectric and magnetic ordering. They also offer the possibility of proton disorder that is of fundamental importance and useful for applications. In materials that exhibit proton disorder, such disordered-protons usually participate in the hydrogen bonds. Unlike the cations that host the disordered-sites, it is discovered in metal guanidinium formates (C(NH2)3M2+(HCOO)3) that the proton disorder is in the anionic framework. This study based on single-crystal neutron diffraction uncovers the presence of disorder in the formato-hydrogens of metal guanidinium formates regardless of their symmetry. The target materials exhibit various types of potential energy surfaces. Here the proton disorder for the first time is identified in the hydrogen atoms that neither participate in the hydrogen bonds nor in physisorption. A future challenge is to understand the influence of this phenomenon on the physicochemical properties of various classes of materials.
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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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