Crystals, Volume 6, Issue 3

Three new biradicals—2’,5’-dimethyl-, 2’-fluoro-5’-methyl-, and 5’-fluoro-2’-methyl- biphenyl-3,5-diyl bis(tert-butyl nitroxides)—were synthesized. The magnetic susceptibility measurements revealed their diamagnetism below and around room temperature...

Hydrogen bonds in two halides encapsulated by an azamacrocyclic receptor were studied in detail by the density functional theory (DFT) approaches at B3LYP/6-311++G(d,p) and M06-2X/6-311++G(d,p) levels. The atoms in molecules (AIM) theory and the elec...

In the present work, an in-depth, qualitative and quantitative description of non-covalent interactions in the hydrogen storage materials LiN(CH₃)₂BH₃ and KN(CH₃)₂BH₃ was performed by means of the charge and energy decomposition method (ETS-NOCV) as...

To study the influence of intra- and intermolecular interactions on properties of the nitro group in para-substituted nitrobenzene derivatives, two sources of data were used: (i) Cambridge Structural Database and (ii) quantum chemistry modeling. In t...

In this manuscript, we combine high-level ab initio calculations on some model systems (XCH₃ σ-hole/H-bond donors) and a Protein Data Bank (PDB) survey to distinguish between trifurcated H-bonds and noncovalent carbon bonds in XCH₃···O complexes (X =...

We have prepared polycrystalline samples of the trimer Ir oxide BaIrO₃ with face-shared Ir₃O₁₂ trimers, and have investigated the origin of the phase transition at 182 K by measuring resistivity, thermopower, magnetization and synchrotron X-ray diffr...

The anisotropic materials as the acoustic wave propagating medium introduce the dependence of the phase velocity on the wave propagation direction, as opposed to the isotropic counterparts; in addition, the profile of the particle displacement compon...

Hybrid single crystals consisting of an organic surfactant and an inorganic moiety are promising functional materials. Layered crystals composed from alternate inorganic and surfactant layers are obtained by the template effect of long alkyl chain mo...

The hydrothermal reaction of 4,4′-bis(1,2,4-triazol-4-yl) (btr) and benzene-1,3,5-tricarboxylic acid (H₃btc) with Cd(OAc)₂·2H₂O at 125 °C in situ forms 4-amino-1,2,4-triazole (atr) from btr, which crystallizes to a mixed-ligand, poly-anionic chain of...

The new linker molecule 4-phosphono-biphenyl-4′-carboxylic acid (H₂O₃P-(C₆H₄)₂-COOH, H₃BPPA) has been structurally elucidated in hydrogen-bonded networks with the ammonium cation NH₄(H₂BPPA)(H₃BPPA) (1) and the hexaamminecobalt(III) cation [Co(NH₃)₆]...