14-Membered metal–ligand ring present in a photosensitive 2D coordination polymer, [Zn2(fum)2(4-phpy)4(H2O)2] (H2fum = fumaric acid and 4-phpy = 4-phenyl pyridine) shows aromatic character as evident by the nucleus-independent chemical shifts (NICS) calculation.
Water plays pivotal role in many biological and chemical process for living body. Therefore, it is a challenging task to predict the suitable host for confinement of aqua molecules. Here,...
B 13 + cluster has drawn considerable attention of the scientific community due to its promising molecular motor behaviour where the outer ring of ten boron atoms freely rotates around a triangular core. During this rotor action, the cluster undergoes successive transformation between a transition state (TS) and a global minimum energy state (GS). The electron density distribution analysis reveals that the core is connected to the periphery at three regions by concentrated high electron density paths making the topology of the cluster analogous to that of a tri-spoke wheel. Also the periphery and core act as two quasi-independent entities. The pathway of inter conversion between TS and GS has been studied through surface electron density distribution, atomic connectivity index (CI), Fuzzy bond order (FBO), electron localization function (ELF), atom in molecules (AIM) analysis. The electron localization function (ELF) analysis has revealed that electron in GS is more globally delocalized compared to TS making it more stable.[a] S. Figure 1. (a) Optimized structures of TS and GS. (b) Surface electron density plot for TS and GS (c) Tri-spoke wheel nature of TS and GS ChemistrySelect Full Papers
A crystal structure in Pi consisting of P heavy atoms and Q light atoms in the unit cell is considered, and the random variable vectors h and k, subject to well defined restrictions, are uniformly and independently distributed in reciprocal space. The linear combination of two phases O=~0h+~0k is a structure seminvariant if and only if h+k=0 (rood to) where to = (2, 2, 2). Eh and Ek are the two normalized structure factors associated with phases ~0h and ~0k and E P and E P are the contributions of the heavy atoms respectively. The first neighborhood of ~b consists of the four magnitudes levi, lEd, IE(h+k)/2l, IE(h-k>/2[-The conditional probability distribution of ~, given the four magnitudes IEhl, IEkl, IE<~+k>/=l, IE
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