Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferabilityToon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel WaroquierAmerican Chemical Society (ACS)247th National spring meeting of the American Chemical Society (ACS)...
Atom: 3O CM5 charge: -0.672191 Hirshfeld charge: -0.294726 Atom: 4Ti CM5 charge: 1.338580 Hirshfeld charge: 0.583632 Atom: 5O CM5 charge: -0.671306 Hirshfeld charge: -0.293852 Atom: 6O CM5 charge: -0.671306 Hirshfeld charge: -0.293852 Summing up all CM5 charges: 0.00007649 可见CM5电荷的大小...
再选1用默认的设置进行MBIS电荷计算，经过19轮迭代得到了结果：Final atomic charges:Atom 1(Ti):...
再用Multiwfn中的“Hirshfeld atomic charge”-->" 1 Use build-in sphericalized atomic densities in...
However, these correlations depend on the valence state and bonding environment of the nitrogen element. The linear relationship only holds within the same category. Possible reasons for this observation are discussed. Key Words: Hirshfeld charge; Information gain; Electrophilicity; Nucleophilicity; ...
Mulliken atomic charges:charge spin C ( 1) -0.965 0.000 C ( 2) -0.582 ...
atomic charge distribution in a molecule should suffice in quan- tifying these properties. Very recently, based on a new theoretical framework called Information Conservation Principle, 20 we have successfully established such a link using the Hirshfeld charge. 21 We showed that not only the Hirshfel...
The atomic arrangement can be described by one-dimensional polymeric chains of an edge-sharing CdCl5N distorted octahedra. • The crystal packing is ensured by hydrogen bonds. • The Hirshfeld surface analysis reveals the percentage of intermolecular contacts of the title compound. • This mater...
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, and crystal packing. The Hirshfeld surface, which represents the boundary of the ...
Hirshfeld surfaces analysis [49] was performed to quantify and visualize the closed intermolecular atomic contacts in the crystal structure of (C9H14N)2[SnCl6]. Directions and strengths of intermolecular interactions within the molecular crystal are mapped onto Hirshfeld surfaces using the descriptor ...