The vibrational spectroscopy of the coordinated azide anion; a theoretical study

文献情報

出版日 2015-11-10

DOI 10.1039/C5CP05566K

インパクトファクター 3.676

著者

Eliano Diana, Karl Gatterer, Sidney F. A. Kettle

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要旨

The vibrational behaviour of the azide anion in a variety of environments has been examined by DFT methods. The frequency is sensitive to polar, dipolar and quadrupolar fields. The frequency is also dependent on the metal to which it is bonded and thus to the details of that bonding. Several azides within one molecule can be strongly vibrationally coupled, a coupling which carries with it a transfer of spectral activity. It is suggested that whilst absolute vibrational frequencies carry little immediately accessible information, a combination of infrared and Raman data for the antisymmetric stretch region might give limited structural insights.

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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.

The vibrational spectroscopy of the coordinated azide anion; a theoretical study

文献情報

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Physical Chemistry Chemical Physics

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