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Titlebook: A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate ; Silvia A. Brandán Book 2013 The Auth

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發(fā)表于 2025-3-21 18:01:28 | 只看該作者 |倒序瀏覽 |閱讀模式
期刊全稱A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate
影響因子2023Silvia A. Brandán
視頻videohttp://file.papertrans.cn/143/142274/142274.mp4
發(fā)行地址Includes supplementary material:
學科分類SpringerBriefs in Molecular Science
圖書封面Titlebook: A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate ;  Silvia A. Brandán Book 2013 The Auth
影響因子.A Structural and Vibrational Investigation into Chromyl Azide, Acetate, Perchlorate and Thiocyanate Compounds. reviews the structural and vibrational properties of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical point of view by using Density Functional Theory (DFT) methods. These compounds are extensively used in organic syntheses and the study of their structure and spectroscopy has become fundamental. .This book evaluates the best theoretical level and basis set to reproduce the experimental data existing for those compounds. To this end, the optimized geometries and wavenumbers for the normal modes of vibration are calculated and the obtained results are compared and analyzed. Also, the nature of the different types of bonds and their corresponding topological properties of electronic charge density are systematically and quantitatively investigated by using the NBO analysis and the atoms in molecules theory (AIM).
Pindex Book 2013
The information of publication is updating

書目名稱A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate 影響因子(影響力)




書目名稱A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate 影響因子(影響力)學科排名




書目名稱A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate 網(wǎng)絡公開度




書目名稱A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate 網(wǎng)絡公開度學科排名




書目名稱A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate 被引頻次




書目名稱A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate 被引頻次學科排名




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發(fā)表于 2025-3-21 20:31:05 | 只看該作者
Charlotte Keating,Susan L. Rossell the topological properties of the electronic charge density were analyzed usingthe Bader‘s atoms in the molecules theory (AIM). Besides, a complete assignment of all observed bands in the infrared spectrum for the compound was performed combining DFT calculations with Pulay′s scaled quantum mechanics force field (SQMFF) methodology.
板凳
發(fā)表于 2025-3-22 04:20:03 | 只看該作者
Alexis E. Whitton,Diego A. Pizzagallil properties of electronic charge density were analyzed using .s atoms in the molecules theory (AIM). Besides, a complete assignment of all observed bands in the infrared spectrum for the compound was performed combining DFT calculations with Pulay’s scaled quantum mechanics force field (SQMFF) methodology.
地板
發(fā)表于 2025-3-22 05:54:07 | 只看該作者
Book 2013 properties of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical point of view by using Density Functional Theory (DFT) methods. These compounds are extensively used in organic syntheses and the study of their structure and spectroscopy has become fundamental. .This book evalua
5#
發(fā)表于 2025-3-22 12:24:47 | 只看該作者
Book 2013ypes of bonds and their corresponding topological properties of electronic charge density are systematically and quantitatively investigated by using the NBO analysis and the atoms in molecules theory (AIM).
6#
發(fā)表于 2025-3-22 15:52:36 | 只看該作者
Anna R. Docherty,Scott R. Sponheim Ph.D.ory (DFT) methods. The initial geometry was fully optimized at different theory levels and the harmonic wavenumbers were evaluated at the same levels. These results show that for the compound, a stable molecule was theoretically determined in the gas phase. Also, the characteristics and nature of th
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發(fā)表于 2025-3-22 22:41:06 | 只看該作者
David G. Gilbert,Bryant M. Stonem and theoretical calculations based on the density functional theory (DFT). The structural properties for the compound, such as the bonds order, charge-transfers, and topological properties were studied by means of the Natural Bond Orbital (NBO) and the Atoms in Molecules theory (AIM) investigation
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發(fā)表于 2025-3-23 01:50:31 | 只看該作者
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