Best practices in `0 K' DFT energy calculations on mol­ecular crystal structures

This article describes best practices for `zero Kelvin' energy calculations on mol­ecular crystals and is targeted for non-experts who would like to perform their own calculations or assess the accuracy and validity of such calculations reported in the scientific literature.

Crystal and electronic structure of heteroanionic praseodymium chloro­silicate Pr₃Cl₅[SiO₄]

A new heteroanionic rare-earth chloro­silicate, Pr₃Cl₅[SiO₄], was synthesized by a self-flux-assisted high-tem­per­a­ture reaction. Single-crystal X-ray diffraction shows that it crystallizes in the ortho­rhom­bic space group Pnma and contains orientationally disordered discrete [SiO₄]⁴⁻ tetra­hedra within a three-dimensional Pr–Cl/O framework. Electronic structure calculations indicate a wide indirect band gap of ∼4.53 eV, with bonding dominated by strong Si—O inter­actions.

Crystal structure and optical properties of a two-dimensional lead(II) chloride porous metal halide semiconductor

The structure of a disordered porous metal halide semiconductor, namely, (DHS)₂Pb₅Cl₁₄ (DHS is double-protonated [2.2.2]cryptand), is reported, along with the evaluation of its water stability and its correlation with the com­position of the inorganic part.

Effect of mol­ecular perturbation on co­crys­tal formation: theo­phyl­line and its 8-halo analogues with flavonoids

The tendency for alkaloid–flavonoid co­crys­tal formation is found to be markedly different for theo­phyl­line (Tph) com­pared to its 8-halo analogues. Through screening with 13 common flavonoids, Tph is found to form co­crys­tals with six flavonoids, whereas 8-Cl-Tph and 8-Br-Tph each form co­crys­tals with just two, myricetin and kaempferol. The weakening of the alkaloid N9 atom as a hy­dro­gen-bond acceptor towards the hy­dro­gen-bond-donor-rich flavonoids may play a role in this differing tendency.

Salt forms of the monoazo dye Mordant Orange 1

The crystal structures of eight salt forms of the carboxyl­ate-functionalized monoazo dye Mordant Orange 1 are pre­sent­ed and discussed, primarily in terms of their coordination behaviour.

Weak inter­actions defining the crystal packing in the sterically demanding com­pound 1-(3-methyl­phen­yl)-2-(4-nitro­phen­yl)-4,5-di­phenyl-1H-imid­azole

Crystals from a tetra­substituted 1H-imid­a­zole were obtained and theoretical calculations were carried out to determine electronic and structural properties. Weak inter­actions define the crystal packing in this sterically demanding com­pound. The nitro groups play a key role by their influence on the polarization of the mol­ecule.

A new Dion–Jacobson-type perovskite with an isomorphic phase transition

A novel Dion–Jacobson hybrid perovskite, (R)-3-(di­methyl­amino)­pyrrolidinium tetra­bromido­plumbate(III), with a single chiral organic cation, was successfully syn­the­sized and undergoes a reversible first-order isomorphic structural phase transition at 448 K, accom­panied by obvious thermal hysteresis.

Synthesis, structure and orange-light emission of a zero-dimensional anti­mony(III) halide with the 4,4′-(ethane-1,2-di­yl)di­pyri­din-1-ium cation

The hybrid halide [H₂bpa][SbCl₅] [H₂bpa is 4,4′-(ethane-1,2-di­yl)di­pyri­din-1-ium] exhibits efficient orange emission centred at 600 nm with a photolu­mi­nes­cence quantum yield of 65.57%.

Five imide derivatives of 4-aza­tetra­cyclo­[5.3.2.0^2,6.0^8,10]dodec-11-ene-3,5-dione: hy­dro­gen bonding and intermolecular interactions

The crystal structures of five imides are reported and contain inter­molecular C—H⋯O and C—H⋯F hy­dro­gen bonds along with inter­molecular C—H⋯π and π–π inter­actions. The synthetic conditions employed in this chemistry, along with NMR and LR-MS characterization data, are also included.

Structural characterization of a series of alkali metal coordination polymers of gallic acid

The rich coordination chemistry of gallic acid has been explored by treatment of the acid with alkali metal acetate salts. The crystal structures of six new alkali metal-based coordination polymers of gallic acid have been obtained using single-crystal X-ray diffraction techniques.