我们强烈主张将协同性与协同性诱导效应区分开来。从基于MOWeD的方法来看,全身协同性的起源是整个水团中基于物理和量子的电子(e)离域过程的同义词。为此,超过10个原子对对BCP(H,O)四聚体中的水分子之间。分子间全身电子离域,也就是说,协同性,是一种能量最小化过程,可以充分解释团簇中水分子的稳定性随着其大小的增加而增加。协同性和协同性诱导效应的非线性变化,例如(I)结构性(例如,d(O,O))或水团簇中的拓扑分子内和分子间特性(例如,键临界点的电子密度或势能密度)在理论上由所提出的表达式再现。它预测同态环状团簇中H2O分子离域电子的极限值为1.58。O原子提供了绝大多数电子,这些电子“主要在特权交换量子密度高速公路上穿过簇”(··············································································有,然而,在分子图上没有看到的额外的电子交换通道作为键路径。介绍了“特权”和“附加”交换通道的3D视觉表示,以及电子共享和(去)本地化的详细分子内和分子间模式。发现相邻水分子的三个O原子对能量稳定的贡献很大(在环状六聚体中为-597kcal/mol),并且比经典的O-H·····························································
We strongly advocate distinguishing
cooperativity from
cooperativity-induced effects. From the MOWeD-based approach, the origin of all-body
cooperativity is synonymous with physics- and quantum-based processes of electron (e) delocalization throughout water clusters. To this effect, over 10 atom-pairs contribute to the total e-density at a BCP(H,O) between water molecules in a tetramer. Intermolecular all-body e-delocalization, that is,
cooperativity, is an energy-minimizing process that fully explains non-additive increase in stability of a water molecule in clusters with an increase in their size. A non-linear change in
cooperativity and
cooperativity-induced effects, such as (i) structural (e.g., a change in d(O,O)) or topological intra- and intermolecular properties in water clusters (e.g., electron density or potential energy density at bond critical points) is theoretically reproduced by the proposed expression. It predicted the limiting value of delocalized electrons by a H2O molecule in homodromic cyclic clusters to be 1.58e. O-atoms provide the vast majority of electrons that \"travel throughout a cluster predominantly on a privileged exchange quantum density highway\" (⋅⋅⋅O-H⋅⋅⋅O-H⋅⋅⋅O-H⋅⋅⋅) using Bader\'s classical bond paths as density bridges linking water molecules. There are, however, additional electron exchange channels that are not seen on molecular graphs as bond paths. A 3D visual representation of the \"privileged\" and \"additional\" exchange channels as well as detailed intra- and inter-molecular patterns of e-sharing and (de)localizing is presented. The energy stabilizing contribution made by three O-atoms of neighboring water molecules was found to be large (-597 kcal/mol in cyclic hexamer) and 5 times more significant than that of a classical O-H⋅⋅⋅O intermolecular H-bond.