Novel water clusters in the crystalline state: structures of a symmetrical, cyclic hexamer and an ‘opened-cube’ octamer

Syntheses, Crystal Structures, and Magnetic Properties of Copper(II) and Manganese(II) Compounds Constructed from 5‐Sulfoisophthalic Acid (H3SIP) and 2,2′‐Bipyridine (bpy) Ligands

“…The common patterns for the water octamer experimentally found are cubane, [16] opened cube, [17] and cyclic ring. [18] Theoretical calculations show that the cubane-like conformation with S 4 symmetry has an energy minimum, and it has been observed experimentally.…”

1‐D Open‐Channeled 3‐D Supramolecular Self‐Assembled Frameworks Encapsulating Unprecedented Cyclic (H2O)8 Clusters or Solvent Molecules

“…[36] Evidence for the existence of both of these isomers has been obtained from studies of gas-phase C 6 H 6 (H 2 O) 8 and molecular beams. [37,38] However, only three kinds of (H 2 O) 8 clusters, namely, the cubic cage-like (H 2 O) 8 cluster with Ci symmetry, the icelike cyclic (H 2 O) 8 cluster with -4m2 symmetry, and the opened-cube (H 2 O) 8 cluster with centrosymmetric symmetry, have been found within different crystal hosts, [39][40][41] but no centrosymmetric cyclic (H 2 O) 8 clusters have ever been reported. Within the centrosymmetric cyclic (H 2 O) 8 cluster only three water molecules are crystallographically unique.…”

Pople's Gaussian‐3 model chemistry applied to an investigation of (H2O)8 water clusters

“…The solid-phase crystallographic studies of various molecules have uncovered octamers of water hydrogen-bonded with organic and inorganic complexes, including a C i cube [78], a distorted pseudo-S 4 octamer [101], and a cyclic structure [94]. In the gas-phase IR spectroscopy and density functional theory (DFT) calculations suggested that the D 2d and S 4 isomers were present [68,71], and these two species have been definitively identified associated with benzene molecules through a combination of spectroscopic methods and DFT calculations [72].…”