From polygons to polyhedra through intermediate structures. A shape measures study of six-atom inorganic rings and clusters

Abstract

The book of Nature displays a wealth of continuously varying molecular geometries. See what can be done with just six atoms.

Spin crossover in Hofmann-like coordination polymers. Effect of the axial ligand substituent and its position

“…The calculated interatomic distances and angles are summarized in Table S4 (ESI†). Table 2 contains the relevant interatomic distances and the values for the distortion indexes , and , 84 and CShM (continuous shape measures), 85 for the iron atom coordination polyhedron. These indexes are null for a perfect octahedron.…”

“…The calculated distortion indexes Σ , and Θ , 84 and CShM, 85 for the iron atom coordination polyhedron were compared for 29 Hofmann-like solids, 14 of them without SCO behavior (Table 2 and Tables S6–S8, ESI†). In addition to the three solids formed using 3OHPy derivatives, the crystal structure for six analogs without SCO was also solved and refined in the context of this study.…”

Spin-crossover in the Fe(4X-pyridine)2[Fe(CN)5NO] series with X = Cl, Br, and I. Role of the distortion for the iron atom coordination environment

“…This index quantifies the deviation of a given structure from an expected symmetry relative to the corresponding point-group, and provides an accurate descriptor for the molecular structure, in this case of the iron atom coordination enviroment. 41 For a perfect octahedron, the values for Σ , Θ , and CShM are 0.00. When comparing the values of Σ and Θ for the HS and LS phases, without exception, the LS phase corresponds to the structure with a minor deviation from the ideal octahedral symmetry.…”

Cyclohexane and Beyond: Tangled Hexagons and Octahedra

“…Knots have been studied for over a hundred years, and there are now many molecular examples [22] . We also note that the many possible hexagonal ring conformations remains an active area of study in chemistry [23] …”

“…[22] We also note that the many possible hexagonal ring conformations remains an active area of study in chemistry. [23]…”