A metastable He–O bond inside a ferroelectric molecular cavity: (HeO)(LiF)2‡

文献情報

出版日 2012-10-04

DOI 10.1039/C2CP42321A

インパクトファクター 3.676

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要旨

Elemental helium is a prototypical noble gas and its atom sets the records for many physicochemical properties. With its two electrons in the closed 1s shell, He is the smallest, the least polarizable, the most difficult to ionize, the hardest (in Pearson's sense) and the most electronegative atom known. Helium gas is considered to be as close to an ‘ideal gas’ as possible and used as a standard of compressibility and pressure. As a consequence of its closed-shell electronic configuration, helium also exhibits chemical inertness: non-charged species which contain chemically bound helium have not been synthesized to date. Here we are able to predict, using quantum mechanical methods, a small neutral molecule, (HeO)(LiF)2, which contains a helium atom chemically bound to oxygen. The molecule is planar with the polarized Heδ+Oδ− unit embedded anti-parallel in-between two co-aligned LiF dipoles. We calculate its selected physicochemical properties as well as suggest possible decomposition and synthesis pathways. Successful preparation of neutral species, (HeO)(LiF)2 or related molecules, would break down the paradigm of helium's inertness.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.