Estimation of Dissociation Energy in Donor—Acceptor Complex AuCl·PPh3 via Topological Analysis of the Experimental Electron Density Distribution Function

Alexandra O. Borissova; Alexander A. Korlyukov; Mikhail Yu. Antipin

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Estimation of Dissociation Energy in Donor—Acceptor Complex AuCl·PPh3 via Topological Analysis of the Experimental Electron Density Distribution Function

机译：通过实验电子密度分布函数的拓扑分析估算供体-受体配合物AuCl·PPh3中的离解能

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The high-resolution X-ray diffraction analysis and plane-wave density functional theory were applied to the investigation of charge density distribution in the donor—acceptor complex of AuCl with PPh3. The approach allows us to estimate the atomic charges, the charge transfer, the energy of weak interactions (Au···H, Au···C, H···Cl, etc.), and Au—P bond energy directly from the experimental data.

机译：高分辨率X射线衍射分析和平面波密度泛函理论被用于研究AuCl与PPh3的供体-受体配合物中的电荷密度分布。该方法使我们能够直接从中估算原子电荷，电荷转移，弱相互作用的能量（Au···H，Au··C，H··Cl等）以及Au-P键能实验数据。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第46期|共4页
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Alexandra O. Borissova; Alexander A. Korlyukov; Mikhail Yu. Antipin;
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1. Estimation of Dissociation Energy in Donor—Acceptor Complex AuCl·PPh3 via Topological Analysis of the Experimental Electron Density Distribution Function [J] . Alexandra O. Borissova, Alexander A. Korlyukov, Mikhail Yu. Antipin The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第46期

机译：通过实验电子密度分布函数的拓扑分析估算供体-受体配合物AuCl·PPh3中的离解能
2. Estimation of Dissociation Energy in Donor—Acceptor Complex AuCl·PPh3 via Topological Analysis of the Experimental Electron Density Distribution Function [J] . Alexandra O. Borissova, Alexander A. Korlyukov, Mikhail Yu. Antipin The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第46期

机译：通过实验电子密度分布函数的拓扑分析估算供体-受体配合物AuCl·PPh3中的离解能
3. Estimation of the Barrier to Rotation of Benzene in the(eta~6-C_6H_6)_2Cr Crystal via Topological Analysis of the Electron Density Distribution Function [J] . Konstantin A.Lyssenko, Alexander A.KorIyukov, Denis G.Golovanov, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第20期

机译：通过电子密度分布函数的拓扑分析估算（eta〜6-C_6H_6）_2Cr晶体中苯的旋转势垒
4. Density functional study of the optoelectronic and photovoltaic properties of cyclopentadithiophene-benzothiadiazole donor-acceptor copolymer: Effect of structural modification [C] . Labanya Bhattacharya, Sridhar Sahu International Conference on Condensed Matter and Applied Physics . 2020

机译：苯苯甲酸苯甲酸苯并噻唑供体共聚物的光电和光伏性能密度函数研究：结构改性的影响
5. Experimental and theoretical studies of binding interactions in divalent transition metal cation-N-donor ligand complexes: Structures, sequential bond dissociation energies, mechanisms and energetics of collision-induced dissociation. [D] . Nose, Holliness. 2014

机译：二价过渡金属阳离子-N-供体配体配合物中结合相互作用的实验和理论研究：结构，顺序键解离能，碰撞诱导解离的机理和能量。
6. Resonance energy transfer from a cylindrical distribution of donors to a plane of acceptors. Location of apo-B100 protein on the human low-density lipoprotein particle. [O] . P Bastiaens, A de Beus, M Lacker, 1990

机译：共振能量从供体的圆柱形分布传递到受体平面。 apo-B100蛋白在人低密度脂蛋白颗粒上的位置。
7. Crystal Coulomb energies: I. Organic donor-acceptor complexes--a review. II. Classical Ewald calculations of the Coulomb binding energy of four donor-acceptor crystals and Wurster's blue perchlorate. III. A rapid-convergence quantum-mechanical formalism for crystal electronic energies [O] . Metzger Robert Melville 1969

机译：晶体库仑能量：I。有机供体 - 受体复合物 - 综述。 II。经典Ewald计算四个供体 - 受体晶体和Wurster蓝色高氯酸盐的库仑结合能。 III。晶体电子能量的快速收敛量子力学形式
8. Cyclophane-Arene Inclusion Complexation in Protic Solvents: Solvent Effectsversus Electron Donor-Acceptor Interactions [R] . Ferguson, S. B., Sanford, E. M., Seward, E. M., 1991

机译：在质子溶剂中的环芳烃 - 芳烃包合物络合物：溶剂效应反应器电子给体 - 受体相互作用

Estimation of Dissociation Energy in Donor—Acceptor Complex AuCl·PPh3 via Topological Analysis of the Experimental Electron Density Distribution Function

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