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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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发表于 2025-3-21 18:01:28 | 显示全部楼层 |阅读模式
期刊全称A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate
影响因子2023Silvia A. Brandán
视频video
发行地址Includes supplementary material:
学科分类SpringerBriefs in Molecular Science
图书封面Titlebook: A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate ;  Silvia A. Brandán Book 2013 The Auth
影响因子.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
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书目名称A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate 影响因子(影响力)




书目名称A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate 影响因子(影响力)学科排名




书目名称A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate 网络公开度




书目名称A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate 网络公开度学科排名




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书目名称A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate 被引频次学科排名




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发表于 2025-3-21 20:31:05 | 显示全部楼层
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.
发表于 2025-3-22 04:20:03 | 显示全部楼层
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.
发表于 2025-3-22 05:54:07 | 显示全部楼层
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
发表于 2025-3-22 12:24:47 | 显示全部楼层
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).
发表于 2025-3-22 15:52:36 | 显示全部楼层
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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发表于 2025-3-22 22:41:06 | 显示全部楼层
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
发表于 2025-3-23 01:50:31 | 显示全部楼层
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