Matrix isolation studies and DFT calculations on molecular alkali metal bromates

文献信息

发布日期 2008-11-11
DOI 10.1039/B813021C
影响因子 3.676
作者

J. Steven Ogden, John T. Graham, Jon T. Joy, Francesco Ferrante


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摘要

DFT and MP2 calculations have been carried out on a series of molecular alkali metal bromates MBrO3 (M = Na, K, Rb, Cs), and the results compared with matrix isolation IR studies on the vaporisation of the solid salts. For M = Na, K or Rb, no ternary molecular species were detected in the low temperature matrix, but vaporisation of solid caesium bromate at 730 K resulted in the formation of molecular CsBrO3, which was identified as having a C3v structure involving tridentate coordination. Additionally, the DFT and MP2 calculations provide estimates of the molecular parameters for all four MBrO3 species, and for the related MXO3 species CsClO3 and CsIO3. The proven stability of MBrO3 molecules may have a bearing on the atmospheric chemistry of bromine oxo-species.

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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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