Single-crystal-to-single-crystal transformation and catalytic properties of new hybrid perhalidometallates

Two new organic–inorganic salts of perhalidometallates with protonated organic amine cations have been synthesized and characterized by X-ray diffraction and thermal analysis. (CHBMAH2) ZnBr4·3/2H2O 1 and (CHBMAH2 )ZnCl4 4 [(CHBMAH2 )2+: 1, 3-cyclohexanebis(methylammonium)] were obtained in single-crystal form. The crystal packing in all of the obtained compounds is governed by the formation of various non-covalent intermolecular forces between tetrahalidometallate anions and organic cations, assisted by water molecules in the hydrates. Hirshfeld surface analysis denotes that the most important contributions to the crystal packing are X···H/H···X (X: Cl, Br, I) and H···H interactions. Interestingly, the compound 1, 3-cyclohexanebis(methylammonium)tetrachlorido-zincate (II) dihydrate, (CHBMAH2 )ZnCl4·2H2O 2, undergoes thermally-triggered single-crystal-to-single-crystal (SCSC) transformation upon dehydration to produce a supramolecular solid compound, 1, 3-cyclohexanebis(methylammonium) tetrachloridozincate (II), (CHBMAH2 )ZnCl4 4. The SCSC transformation causes changes in the lattice parameters and a structural rearrangement. Furthermore, the catalytic properties of (CHBMAH2 )ZnCl4·2H2O 2 and (CHBMAH2 )CdI4·2H2O 3 have been explored in the acetalization process using various uncommon alcohols, beyond methanol or ethanol, for the first time in the literature, with outstanding results, and opening the door to the formation of alternative acetals. © 2021 by the authors. Licensee MDPI, Basel, Switzerland

Bishops who live like princes: Bishop Tebartz-van Elst and the challenge of defining corruption

This article contributes to the debate on defining corruption. Rather than attempting to provide a definitive definition, it uses the case of Franz-Peter Tebartz-van Elst, a German bishop from the diocese of Limburg who stepped down in 2014, to illustrate that the disciplines of law, political science, economics, and anthropology all make important contributions to understanding what corruption is and how it should be conceptualized. Seen through these different lenses, the article argues, the case of “Bishop Bling” can be understood in strikingly different ways. This has ramifications not just for the case itself but also for how analysts understand corruption more broadly. Adopting an overtly interdisciplinary approach does not represent a way to “solve” the definitional dilemma, but it can help analysts understand more about corruption’s multiplicity

The German Music@Home: Validation of a questionnaire measuring at home musical exposure and interaction of young children.

The present study introduces the German version of the original version of the Music@Home questionnaire developed in the UK, which systematically evaluates musical engagement in the home environment of young children. Two versions are available, an Infant version for children aged three to 23 months and a Preschool version for children aged two to five and a half years. For the present study, the original Music@Home questionnaire was translated from English into German and 656 caregivers completed the questionnaire online. A confirmatory factor analysis showed moderate to high fit indices for both versions, confirming the factor structure of the original questionnaire. Also, the reliability coefficients for the subscales (Parental beliefs, Child engagement with music, Parent initiation of singing, Parent initiation of music-making for the Infant version and Parental beliefs, Child engagement with music, Parent initiation of music behavior and Breadth of musical exposure for the Preschool version) ranged from moderate to high fits. Furthermore, the test-retest analysis (N = 392) revealed high correlations for the general factor and all subscales confirming their internal reliability. Additionally, we included language questionnaires for children of two and three years of age. Results showed that higher scores on the Music@Home questionnaire were moderately associated with better language skills in two-year-olds (N = 118). In sum, the study presents the validated German Music@Home questionnaire, which shows good psychometric properties. The two versions of the questionnaire are available for use in order to assess home musical engagement of young children, which could be of interest in many areas of developmental research

Crystal Structure and Hirshfeld Surface Analysis of 3,5-Bis(4-Methoxyphenyl)-4,5-Dihydro-1H-Pyrazole-1-Carbothioamide

The crystal and molecular structure of a pyrazole derivative (3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide) is determined by the single crystal X-ray diffraction analysis at 296 K. In the title compound C18H19N3O2S (a pyrazoline derivative), the pyrazoline ring adopts anenvelopeconformation with the C2 atom bonded to the methoxyphenyl ring as the flap atom. The structure displays C-H horizontal ellipsis S, N-H horizontal ellipsis O intermolecular hydrogen bonding. The structure also exhibits intramolecular hydrogen bonds of N-H horizontal ellipsis N and C-H horizontal ellipsis N types which contribute to the crystal packing and a weak C-H horizontal ellipsis pi interaction. Further, the Hirshfeld surface analysis reveals the nature of intermolecular contacts. The importance of molecular interactions is established fromd(norm), shape index, and fingerprint plot, which provides information about the percentage contribution of individual intermolecular contacts to the surface

Tri-nuclear phthalocyanine complexes carrying N/O donor ligands as hydrogen peroxide catalysts, and their bleaching activity measurements by an online spectrophotometric method

<p>A phthalocyanine (<b>4</b>) with four salicylhydrazone ligating groups that are directly linked through oxygen bridges to the macrocyclic core has been synthesized by condensation of tetrakis(4-formylphenoxy)phthalocyaninato zinc(II) (<b>3</b>) with salicylhydrazine. Salicylhydrazine was crystallized in methanol during the synthetic procedure. The crystal structure has triclinic space group <i>P</i>-1 with <i>a</i> = 5.8292(6) Å, <i>b</i> = 7.3039(7) Å, <i>c</i> = 17.9798(18) Å, <i>α</i> = 84.272(8)°, <i>β</i> = 89.184(8)°, <i>γ</i> = 81.469(8)°, and <i>Z</i> = 4. Intramolecular O–H⋯O and intermolecular O–H⋯O, N–H⋯N, N–H⋯O hydrogen bonds were determined in the crystal structure. In addition, there is a weak C–H⋯<i>π</i> interaction. Complexation on the periphery to yield tri-nuclear Zn(II)Pcs (<b>5</b>–<b>7</b>) was performed through the reaction of a Schiff base-substituted phthalocyanine (<b>4</b>) with MnCl₂·4H₂O, CoCl₂·6H₂O, or Ni(OAc)₂ salts. Fourier transform infrared, ¹H NMR, ¹³C NMR, UV–Vis, ICP-OES (inductively coupled plasma optical emission spectroscopy), mass spectroscopies, and elemental analyses were applied to characterize the prepared compounds. Bleach catalyst activity of the prepared phthalocyanine complexes (<b>5</b>–<b>7</b>) was examined by the degradation of morin and curcumin, respectively. The catalysts had better activity for color removing in solutions at ambient temperature than to that of tetraacetylethylenediamine (TAED).</p

(E)-N-(1-Benzothiophen-3-ylmethylidene)-2,6-dimethylaniline

In the title compound, C 17H 15NS, the benzothio-phene residue and the substituted benzene ring are oriented at a dihedral angle of 61.99 (7)°. An intermolecular C - H?? interaction contributes to the stability of the crystal structure

and DFT calculations

In this work, the structure of a novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide, was analyzed both experimentally and theoretically using three methods, X-ray single crystal diffraction technique, IR spectroscopy, and quantum chemical computation. The X-ray diffraction analysis indicates that 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide molecula crystallizes in a triclinic system (space group P-1) and the calculated lattice constants are, a = 5.1205 +/- 0.0004 angstrom, b = 9.8598 +/- 0.0008 A, c = 15.3398 +/- 0.0013 angstrom, alpha = 80.79(7), beta = 83.142(6)degrees, gamma = 85.411(6)degrees, and Z = 2. In addition, the molecular geometry and vibrational frequencies of the title compound in ground state have been calculated using density functional theory (DFT) at B3LYP level 6-31G+(d,p) basis set. The geometrical parameters of the title compound obtained from XRD studies are good in agreement with the calculated values. The electronic properties, such as HOMO and LUMO energies and thermodynamic properties were calculated with DFT (using B3LYP/6-31G+(d,p) basis set) approach. To estimate the chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map of the title molecule and PES scan were investigated with theoretical calculations at the B3LYP/6-31+G(d,p) and B3LYP/3-21G levels, respectively. Antioxidant properties are determined using DPPH free radical scavenging test. (C) 2015 Elsevier B.V. All rights reserved

and DFT calculations

In this work, the structure of a novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide, was analyzed both experimentally and theoretically using three methods, X-ray single crystal diffraction technique, IR spectroscopy, and quantum chemical computation. The X-ray diffraction analysis indicates that 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide molecula crystallizes in a triclinic system (space group P-1) and the calculated lattice constants are, a = 5.1205 +/- 0.0004 angstrom, b = 9.8598 +/- 0.0008 A, c = 15.3398 +/- 0.0013 angstrom, alpha = 80.79(7), beta = 83.142(6)degrees, gamma = 85.411(6)degrees, and Z = 2. In addition, the molecular geometry and vibrational frequencies of the title compound in ground state have been calculated using density functional theory (DFT) at B3LYP level 6-31G+(d,p) basis set. The geometrical parameters of the title compound obtained from XRD studies are good in agreement with the calculated values. The electronic properties, such as HOMO and LUMO energies and thermodynamic properties were calculated with DFT (using B3LYP/6-31G+(d,p) basis set) approach. To estimate the chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map of the title molecule and PES scan were investigated with theoretical calculations at the B3LYP/6-31+G(d,p) and B3LYP/3-21G levels, respectively. Antioxidant properties are determined using DPPH free radical scavenging test. (C) 2015 Elsevier B.V. All rights reserved