Janus all-cis-1,2,3,4,5,6-Hexafluorocyclohexane: A Molecular Motif for Aggregation-Induced Enhanced Polarization.

Recently synthesized all-cis-1,2,3,4,5,6-hexafluorocyclohexane is the least stable among all possible configurational isomers of 1,2,3,4,5,6-hexafluorocyclohexane. This molecule has a remarkably large dipole moment (6.2 D) as well as high facial polarization.

Strain Control: Reversible H2 Activation and H2/D2 Exchange in Pt Complexes.

Experiments have indicated that bulky ligands are required for efficient H2 activation by Pt-Sn complexes. Herein, we unravel the mechanisms for a Pt-Sn complex, Pt(Sn(t)Bu3)2(CN(t)Bu)2 (1a), catalyzed reversible H2 activation. Among a number of Pt-Sn catalysts used to model H2 activation and H2/D2 exchange reactions, only 1a with large strain was found to be suitable because the addition of H2 to 1a requires lowest distortion energy, minimal structural changes, and smallest entropy of activation.

Color polymorphism: understanding the diverse solid-state packing and color in dimethyl-3,6-dichloro-2,5-dihydroxyterephthalate.

Dimethyl-3,6-dichloro-2,5-dihydroxyterephthalate (MCHT) is known to exist in three differently packed crystals having three different colors, namely yellow (Y), light yellow (LY), and white (W). Apart from the difference in their color, the molecules in the crystals also differ in their intramolecular O-H⋅⋅⋅O and O-H⋅⋅⋅Cl hydrogen bonds. Time-dependent DFT calculations reveal the role of the various types of hydrogen bonds in controlling the color of the polymorphs.