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Herein, we report the synthesis of a Pb(II) based three-dimensional coordination polymer (3D CP), [Pb(DCTP)]n (1) [H2DCTP = 2,5-dichloroterephthalic acid] with an unprecedented topology, which exhibits a photomechanical effect wherein crystals show jumping upon UV irradiation. The Pb(II) CP forms a type II Cl⋯Cl interaction, which weakens further upon UV irradiation to resolve the anisotropic mechanical strain. The work presented here could be a beacon to the nascent field of photoactuating smart materials. [ABSTRACT FROM AUTHOR]

(ClImDipp)P–P(Dipp)˙ (1˙), a rare example of a neutral, mixed substituted diphosphene radical, has been prepared by reduction of (ClImDipp)PP(Dipp)[OTf] (2[OTf]) and (ClImDipp)PP(Cl)(Dipp) (3) with cobaltocene (CoCp2) (ClImDipp = 4,5-dichloro-1,3-bis(1,3-diisopropylphenyl)-imidazol-2-yl, Dipp = 2,6-diisopropylphenyl). Radical compound 1˙ readily activates white phosphorus (P4), resulting in the formation of an intriguing octaphosphane butterfly compound P8(ClImDipp)2(Dipp)2 (4). [ABSTRACT FROM AUTHOR]

A doubly-interlocked [2]catenane – or Solomon link – undergoes a complex conformational change upon addition of sulfate in methanol. This transformation generates a single pocket where two SO42− anions bind through multiple hydrogen bonds and electrostatic interactions. Despite the close proximity of the two anions, binding is highly cooperative. [ABSTRACT FROM AUTHOR]

Combining computations and X-ray structure analysis we have demonstrated that [Pt(CN4)]2− can behave as a Lewis acid inside an enzyme's cavity. The nature of a counterintuitive contact found between a catalytically active GLN residue belonging to a mitochondrial synthase and the Pt(II) center was investigated by combining molecular dynamics and quantum mechanics calculations. Results confirm the electron acceptor role of [Pt(CN4)]2−, serving as an inspiration for the design of biomolecular cages able to tweak the nucleophilic/electrophilic character of an organometallic compound. [ABSTRACT FROM AUTHOR]

Combining computations and X-ray structure analysis we have demonstrated that [Pt(CN4)]2− can behave as a Lewis acid inside an enzyme's cavity. The nature of a counterintuitive contact found between a catalytically active GLN residue belonging to a mitochondrial synthase and the Pt(II) center was investigated by combining molecular dynamics and quantum mechanics calculations. Results confirm the electron acceptor role of [Pt(CN4)]2−, serving as an inspiration for the design of biomolecular cages able to tweak the nucleophilic/electrophilic character of an organometallic compound. [ABSTRACT FROM AUTHOR]

Cocrystallization of a bis[1-(4-pyridyl)butane-1,3-dionato]copper(II) (1) complex and 1,4-diiodoperfluorobenzene in the presence of pyridine yields a 1 : 1 cocrystal where both the σ and π-holes of 1,4-diiodoperfluorobenzene play a role. The crystal structure shows short arene CuO4⋯π-hole stacking contacts, where the {dz2-CuIIO4} moiety functions as an integrated five-center π-hole acceptor. DFT calculations combined with quantum theory of atoms-in-molecules and noncovalent interaction plot analyses corroborated the structure-defining role of the {dz2-CuIIO4}⋯π-hole contacts. [ABSTRACT FROM AUTHOR]

New 1–2 nm macrocyclic iodine(I) complexes prepared VIA a simple ligand exchange reaction manifest rigid 0.5–1 nm cavities that bind the hexafluorophosphate anion in the gas phase. The size of the cavities and the electrostatic interactions with the iodine(I) cations influence the anion binding properties of these macrocyclic complexes. [ABSTRACT FROM AUTHOR]

The X-ray structure of the {Cu(NH3)4[Au(CN)2]}+[Au(CN)2]− salt is reported showing an unprecedented [d9]Cu⋯[d10]Au coinage bond. The physical nature of the interaction has been studied using DFT calculations, including the quantum theory of atoms-in-molecules, the noncovalent interaction plot and the natural bond orbital analysis, revealing the nucleophilic role of the [d10]Au metal and the electrophilic role of [d9]Cu metal. [ABSTRACT FROM AUTHOR]

Herein we report experimental evidence for the shortest intermolecular distance reported for two electronically-different hydrogen atoms in the solid state. The Hδ+⋯Hδ− non-covalent interaction was studied using theoretical calculations indicating that electrostatic and dispersion forces are of paramount importance. [ABSTRACT FROM AUTHOR]

The first asymmetric halogen-bonded iodonium complexes [I(py)(4-DMAP)]PF6 (2c) and [I(py)(4-Etpy)]PF6 (2e) were prepared via [N–Ag–N]+ → [N–I–N]+ cation exchange of their analogous 2-coordinate silver complexes. The complexes were characterised by 1H and 1H–15N HMBC NMR spectroscopy, and single crystal X-ray crystallography. [ABSTRACT FROM AUTHOR]

A combined CSD and ab initio study reveals that the interaction between the sp³ C-atom in para-substituted ArCF3 and electron rich atoms is weak (<5 kcal mol-1), somewhat directional, and thus comparable to CH-π interactions. [ABSTRACT FROM AUTHOR]