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 ...
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...
CONSTRAINT_TYPE CHARGE #Type of constraint &END ATOM_GROUP #&DUMMY_ATOMS #No constraint applied ...
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 corresponding correction charges are then accumulated for each atom together with the original Hirshfeld charge as the predicted charge. All computed charges are generally larger than Hirshfeld charges, independent of basis set, and have very good electrostatic potential reproducibility and high ...
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)。
Hirshfeld chargesatomic dipole momentsFukui functionsatoms in moleculesIn the Hirshfeld partitioning of the electron density, the molecular electron density is decomposed in atomic contributions, proportional to the weight of the isolated atom density in the promolecule density, constructed by superimposing...
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 regions of particular importance to interm...
We present the Voronoi Deformation Density (VDD) method for computing atomic charges. The VDD method does not explicitly use the basis functions but calculates the amount of electronic density that flows to or from a certain atom due to bond formation by spatial integration of the deformation den...
The synthesis and crystal structure of 2-bromo-4,6-bis(dibromoacetyl)resorcinol, I, was reported. In the title compound, I, crystalized in the triclinic crystal system with Pī space group. The two carbon and the oxygen atom of the acetyl groups (atoms C7, C8, O3, and C9, C10, O4)...