The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities

Dmitry?V. Korabelnikov; Yuriy N. Zhuravlev

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The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities

机译：基于QTAIM电子密度拓扑分析的氧阴离子晶体中化学键的性质

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The nature of the chemical bond in 31 oxyanionic crystals was analyzed using ab initio calculations and quantum theory of atoms in molecules (QTAIM). The QTAIM topological analysis of the calculated electron densities in oxyanionic crystals revealed that some of the metal–oxygen, metal?metal, metal–ligand and hydrogen bonds are partly covalent in nature. The covalency criteria for metal–oxygen and hydrogen bonds based on electron densities at the bond critical points were obtained. The densities at the bond critical points correlate with the corresponding overlap populations, electronegativities, H-bond lengths and energies. The distances between cationic nuclei and the bond critical points correlate with cationic radii. There are weak anion?anion interactions.

机译：使用从头算和分子中原子的量子理论（QTAIM），分析了31个氧阴离子晶体中化学键的性质。对氧阴离子晶体中计算出的电子密度的QTAIM拓扑分析表明，某些金属-氧，金属-金属，金属-配体和氢键本质上是部分共价的。根据键的临界点的电子密度，获得了金属-氧和氢键的共价标准。键临界点处的密度与相应的重叠种群，电负性，氢键长度和能量相关。阳离子核与键临界点之间的距离与阳离子半径相关。阴离子之间存在弱相互作用。

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《RSC Advances》 |2019年第21期|共14页
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Dmitry?V. Korabelnikov; Yuriy N. Zhuravlev;
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1. The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities [J] . Korabelnikov Dmitry V., Zhuravlev Yuriy N. RSC Advances . 2019,第21期

机译：基于Qtaim拓扑分析电子密度的氧基晶体中化学键的性质
2. Nature of chemical bonds in MCCH (M = Li, Na, K) based on the topological analysis of electron localisation function (ELF) and electron density [J] . Mierzwicki K., Latajka Z., Berski S. Chemical Physics Letters . 2000,第5a6期

机译：基于电子定位函数（ELF）和电子密度的拓扑分析，MCCH（M = Li，Na，K）中化学键的性质
3. Nature of chemical bonds in MCCH (M = Li, Na, K) based on the topological analysis of electron localisation function (ELF) and electron density [J] . Krzysztof Mierzwicki, Slawomir Berski, Zdzislaw Latajka Chemical Physics Letters . 2000,第5a6期

机译：基于电子定位函数（ELF）和电子密度的拓扑分析，MCCH（M = Li，Na，K）中化学键的性质
4. Quantum Topology of the Charge density of Chemical Bonds. QTAIM analysis of the C-Br and O-Br bonds. [C] . Rifaat Hilal, Saadullah G. Aziz, Abdulrahman O. Alyoubi, International Conference on Computational Science . 2015

机译：量子拓扑的电荷密度化学键。 C-BR和O-BR债券的Qtai毒分析。
5. The physico-chemical nature of the chemical bond: Valence bonding and the path of physico-chemical emergence [D] . Harris, Martha Lynn 2008

机译：化学键的物理化学性质：价键和物理化学出现的路径
6. Direct air capture of CO2 – topological analysis of the experimental electron density (QTAIM) of the highly insoluble carbonate salt of a 26-pyridine-bis(iminoguanidine) (PyBIGH2)(CO3)(H2O)4 [O] . Christopher G. Gianopoulos, Zhijie Chua, Vladimir V. Zhurov, 2019

机译：直接空气捕获CO2 –对26-吡啶-双（亚氨基胍）（PyBIGH2）（CO3）（H2O）4的高度不溶碳酸盐的实验电子密度（QTAIM）进行拓扑分析
7. The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities [O] . Dmitry V. Korabelnikov, Yuriy N. Zhuravlev 2019

机译：基于Qtaim拓扑分析电子密度的氧基晶体中化学键的性质

The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities

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