Rigid‐Flexible Hybrid Porous Molecular Crystals with Guest‐Induced Reversible Crystallinity

CRYSTALS AND CRYSTALLINITY IN POLYMERS CRYSTALS AND CRYSTALLINITY IN POLYMERS Diffraction Analysis of Ordered and Disordered Crystals

Chemical reaction within a compact non-porous crystal containing molecular clusters without the loss of crystallinity.

The very rare occurrence of a gas-solid chemical reaction has been found to take place on a molecule within a compact non-porous crystal without destroying its long-range structural order and retaining similar crystal structures when yellow crystals of FeII4(mbm)4Cl4(MeOH)4 were exposed to air to give black [FeIII4(mbm)4Cl4(OH)4]·2H2O. The latter cannot be synthesised directly. The original clu...

Double-hybrid density-functional theory applied to molecular crystals.

We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order Møller-Plesset (LMP2) perturbation theory, for calculating lattice energies of a set of molecular crystals: urea, formamide, ammonia, and carbon dioxide. All double-hybrid methods perform better on average than ...

Hole localization in molecular crystals from hybrid density functional theory.

We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate the many-electron self-interaction error. With small organic molecules, we show that this scheme gives accurate descriptions of ionization and dimer dissociat...

Porous organic cage crystals: characterising the porous crystal surface.

The characterisation of porous crystalline solids often relies on single crystal X-ray diffraction, which does not give direct information about the surface of the material. Here, crystals of a porous organic cage, CC3-R, are investigated by atomic force microscopy and shown to possess two distinct gas-solid interfaces, proving that the bulk crystal structure is preserved at the porous crystal ...