Abstract:Toaccuratelypredictthecapabilityandpossiblereactionsiteforatomsinmoleculestodonateor acceptelectronsinchemicalprocesses,i.e.,toquantitativelydetermineelectrophilicity,nucleophilicity,and regioselectivity,isanimportantyetincompletetask.Earlier, we proposed using the Hirshfeld charge and information gain as two eq...
关键词: Hirshfeld 电荷; 信息增益; 亲电性; 亲核性; 区域选择性 中图分类号: O641 Hirshfeld Charge as a Quantitative Measure of Electrophilicity and Nucleophilicity: Nitrogen-Containing Systems 1 2,* 3 4,* ZHOU Xia-Yu RONG Chun-Ying LU Tian LIU Shu-Bin 1 ( Department of Pharmacy, Changde ...
现在可以选当前菜单中的选项0看一眼新构造出的团簇是什么样,如下所示,可见非常理想,确实是中心分子被周围一层分子所围绕(为了中心分子看得清楚,在Multiwfn图形界面的菜单栏里选了Other settings - Set atom highlighting,然后输入了前述的中心分子里的原子序号,使中心分子用青色高亮了)。 点图形界面右上角的RETURN按...
为了中心分子看得清楚，在Multiwfn图形界面的菜单栏里选了Other settings - Set atom highlighting，然后...
Also, an isosurface is obtained, and for each point of the isosurface two distances can be characterized: de, the distance from the point to the nigh atom extreme to the surface, and di, the distance to the nearby atom internal to the surface. Furthermore, the identification of the ...
Bader's AIM theory was used to perform the topological analysis of electron density which disclose the strength and nature of atom-atom interaction. Stability of the molecule arising from hyper conjugative interactions and charge delocalization was examined using Natural Bond Orbital analysis and it ...
The Hirshfeld-I ratio provides insights into the nature of intermolecular interactions. It quantitatively assesses the contribution of each atom to local properties such as atomic charges or electrostatic potentials. This helps in understanding the factors influencing chemical reactivity, molecular recognition...
the compound crystallizes in a monoclinic system with space groupP21/n. The manganese atom of the complex is in octahedral coordination with two imine nitrogen atoms (N1, N1i) and two phenoxy oxygen atoms (O1, O1i) of two molecules of Schiff base ligand, which defines the equatorial plane ...
The 2D fingerprint plots can be deconstructed to highlight particular atom pair contacts. This deconstruction enables the separation of contributions from different interaction types that overlap in the full fingerprint [39–41]. The contributions from different interaction types which overlap in the full...
The Hirshfeld surface analysis confirms the importance of H-atom contacts in establishing the packing. The large number of H⋯H, H⋯C/C⋯H and H⋯O/O⋯H interactions suggest that van der Waals interactions and hydrogen bonding play the major roles in the crystal packing (Ha...