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Titlebook: A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compound; Silvia A. Brandán Book 2013 The Auth

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发表于 2025-3-21 19:34:07 | 显示全部楼层 |阅读模式
期刊全称A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compound
影响因子2023Silvia A. Brandán
视频videohttp://file.papertrans.cn/143/142275/142275.mp4
发行地址Includes supplementary material:
学科分类SpringerBriefs in Molecular Science
图书封面Titlebook: A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compound; Silvia A. Brandán Book 2013 The Auth
影响因子.A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate and Nitrate Compounds. presents important studies related to the structural and vibrational properties on the chromyl compounds based on Ab-initio calculations. The synthesis and the study of such properties are of chemical importance because the stereo-chemistries and reactivities of these compounds are strongly dependent on the coordination modes that adopt the different ligands linked to the chromyl group. .In this book, the geometries of all stable structures in gas phase for chromyl chlorosulfate, fluorosulfate, and nitrate are optimized by using Density functional Theory (DFT). Then, the complete assignments of all observed bands in the infrared and Raman spectra are performed combining DFT calculations with Pulay´s Scaled Quantum Mechanics Force Field (SQMFF) methodology and taking into account the type of coordination adopted by the chlorosulfate, fluorosulfate and nitrate ligands as monodentate and bidentate. Moreover, the force constants for each compound at the same levels of theory are calculated. As a result, the bond orders calculated and the topological properties of electronic charge den
Pindex Book 2013
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书目名称A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compound影响因子(影响力)




书目名称A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compound影响因子(影响力)学科排名




书目名称A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compound网络公开度




书目名称A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compound网络公开度学科排名




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书目名称A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compound被引频次学科排名




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https://doi.org/10.1007/978-94-007-5763-9Atoms in the Molecules Theory (AIM); Cr-O Bonds; DFT; Natural Bond Orbital (NBO); Pulay‘s Scaled Quantum
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Theorie der Bildung des Anilinschwarz,d spectroscopy. The density functional theory (DFT) has been used to study its structure and vibrational properties. The molecular structure of the compound has been theoretically determined in gas phase employing the B3LYP, B3P86, and B3PW91 levels of theory, and the harmonic vibrational frequencie
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发表于 2025-3-22 12:02:44 | 显示全部楼层
Theorie der Bildung des Anilinschwarz,e compound has been theoretically determined in gas phase employing the B3LYP, B3P86, and B3PW91 levels of theory, and the harmonic vibrational frequencies were evaluated at the same levels. The calculated harmonic vibrational frequencies for chromyl fluorosulphate are consistent with the experiment
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发表于 2025-3-22 14:37:09 | 显示全部楼层
Silvia A. BrandánIncludes supplementary material:
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发表于 2025-3-22 18:35:47 | 显示全部楼层
SpringerBriefs in Molecular Sciencehttp://image.papertrans.cn/a/image/142275.jpg
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Theorie der Bildung des Anilinschwarz,hromyl fluorosulphate was performed. The nature of the Cr–O and Cr ← O bonds and the topological properties of the compound were investigated and analyzed by means of natural bond order (NBO) and . atoms in molecules theory (AIM), respectively.
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