We carried out ab initio molecular dynamics simulations for the three cyano-based ionic liquids, 1-ethyl-3-methylimidazolium tetracyanoborate ([C2C1Im][B(CN)4]), 1-ethyl-3-methyl-imidazolium dicyanamide ([C2C1Im][N(CN)2]), and 1-ethyl-3-methylimidazolium thiocyanate ([C2C1Im][SCN]). We found that the [SCN]-based ionic liquid is much more prone to π–π stacking interactions as opposed to the other two ionic liquids, contrary to the fact that all liquids bear the same cation. Hydrogen bonding is strong in the dicyanamide- and the thiocyanate-based ionic liquids and it is almost absent in the tetracyanoborate liquid. The anion prefers to stay on-top of the imidazolium ring with the highest priority for the [N(CN)2]− anion followed by the [B(CN)4]− anion. We find that experimental viscosity trends cannot be correlated to the hydrogen bond dynamics which is fastest for [B(CN)4]− followed by [SCN]− and [N(CN)2]−. For the dynamics of the cation on-top of itself, we find the order of [B(CN)4]− followed by [N(CN)2]...

Complex Structural and Dynamical Interplay of Cyano-Based Ionic Liquids.

Presented are the syntheses, structures, luminescent properties of two supramolecular polymorphic compounds characteristic of a hybrid bismuth (III) chloride anion and an imidazolium cation, namely α- (1) and β- (2) [Bmim][BiCl4(2,2'-bpy)] (Bmim = 1-butyl-3-methyl imidozalium; 2,2'-bpy = 2,2'-bipyridine). They are the first two examples of Bi-containing luminescent ionic liquids (ILs). Their different packing modes may be ascribed to the rotational flexibility of the butyl group of [Bmim]+ cations. A comparative study of the weak intermolecular interactions presented in the two polymorphs have been performed by Hirshehfeld surfaces and two-dimensional fingerprint analyses. Investigations of the luminescent properties revealed the crystallisation induced greenish-yellow phosphorescence with the quantum yields of 26.07% for 1 and 36.59% for 2, respectively, which are among the highest of the reported hybrid halobismuthates compounds. The difference of phosphorescence may be attributed to the difference of weak interactions in 1 and 2, especially π-π contacts. This work sheds light on the researches of new types of polymorphism-dependent luminescent materials through the combination of rotationally isomeric IL cations with organic decorated bismuth (III) chloride anions.

α- and β-[Bmim][BiCl4(2,2′-bpy)]: Two Polymorphic Bismuth-Containing Ionic Liquids with Crystallization-Induced Phosphorescence

This review covers the compound class of one-dimensional gold strings. These compounds feature a formally infinite repetition of gold complexes as monomers/repeating units that are held together by aurophilic interactions, i.e. direct gold–gold contacts. Their molecular structures are primarily determined in the solid state using single crystal X-ray diffraction. The chemical composition of the employed gold complexes is diverse and furthermore plays a key role in terms of structure characteristics and the resulting properties. One of the most common features of gold strings is their photoluminescence upon UV excitation. The emission energy is often dependent on the distance of adjacent gold ions and the electronic structure of the whole string. In terms of gold strings, these parameters can be fine-tuned by external stimuli such as solvent, pH value, pressure or mechanical stress. This leads to direct structure–property correlations, not only with regard to the photophysical properties, but also electric conductivity for potential application in nanoelectronics. Concerning these correlations, gold strings, consisting of self-assembled individual complexes as building blocks, are the ideal compound class to look at, as perturbations by an inhomogeneity in the ligand sphere (such as the end of a molecule) can be neglected. Therefore, the aim of this review is to shed light on the past achievements and current developments in this area.

/pdf/molecular-gold-strings-aurophilicity-luminescence-and-3tb7dus6kc.pdf

Molecular gold strings: aurophilicity, luminescence and structure–property correlations

Herein, we reported the synthesis of copper(I) thiocyanate complexes with ortho-pyridinyl carbohydrazones containing a thiophene (L1) or a furyl ring (L2) as a mixture of two different crystals for each compound, linkage isomers of C1N, [Cu(NCS)(L1)PPh3] and C1S, [Cu(SCN)(L1)PPh3], for L1, whereas monomeric and polymeric structures C2N, [Cu(NCS)(L2)PPh3], and C2P, [–(NCS)Cu(L2)–]n, for L2. Crystallographic information and theoretical calculations, mainly noncovalent interaction reduced density gradient (NCI-RDG) analyses, were pursued to generate a profound understanding of the structure-directing interactions in these complexes. The supramolecular assemblies are first driven by cooperative π⋯π interactions and hydrogen bonds followed by CH⋯π, S⋯S and S⋯π linkages. In the case of the linkage isomers, intermolecular interactions may have a significant role in the formation of the less stable S-bound isomer C1S.

/pdf/investigation-of-structure-directing-interactions-within-18h00rxugz.pdf

Investigation of structure-directing interactions within copper(I) thiocyanate complexes through X-ray analyses and non-covalent interaction (NCI) theoretical approach

The synthesis and structural characterization of seven new [UO2(NCS)5]3–- and [UO2(NCS)4Cl]3–-containing materials charge balanced by 4-phenylpyridinium or 4,4′-bipyridinium cations are reported. Assembly of these materials occurs via a diverse set of noncovalent interactions, with the most prevalent involving the terminal sulfur atoms, which can both accept hydrogen bonds and/or form S···S and S···Oyl interactions. The electrostatic potential of the [UO2(NCS)5]3– and [UO2(NCS)4Cl]3– anions was calculated and mapped on the 0.001 au isodensity surface to rationalize the observed assembly modes and to provide an electrostatic basis to elucidate the role of the S atoms as both donors and acceptors of noncovalent interactions. Compounds 1–7 display a range of colors (red to yellow) as well as pronounced thermochromism. A computational treatment (time-dependent density functional theory, TDDFT) of the absorbance properties supports the temperature dependence on the ratio of inter- to intramolecular ligand to m...

Thermochromic Uranyl Isothiocyanates: Influencing Charge Transfer Bands with Supramolecular Structure.

The photochemistry of a gold(I) thiocyanate complex has been investigated to determine the coordination structure in both the solid and liquid states. The coordination geometries of the supramolecular [Au(SCN)2]n complex and the concomitant exciplex have mainly been analyzed by crystallographic analysis and X-ray absorption spectroscopy. The Au–S bond distance and Au···Au separation of the compound in the S0 ground state and in the T1 phosphorescent excited state (λex = 340 nm) were compared. Upon irradiation with UV light, the excimeric interactions were enhanced, resulting in a contraction of the AuI···AuI aurophilic distance by 0.0113(4) A. A broad luminescence spectrum was observed for the one-dimensional chain suprastructure. The time-resolved luminescence spectra indicated the entity of several oligomeric species in the crude liquid without neutral solvent molecules. In addition, extended X-ray absorption fine structure spectroscopy exhibited a slight change in the nearest Au–S distance due to the p...

Photophysical Property of catena-Bis(thiocyanato)aurate(I) Complexes in Ionic Liquids

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Photophysical Property of catena-Bis(thiocyanato)aurate(I) Complexes in Ionic Liquids