Browse
Submit Data
Databases
API
Help

Dataset Information

9 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Syntheses and structures of piperazin-1-ium ABr₂ (A = Cs or Rb): hybrid solids containing 'curtain wall' layers of face- and edge-sharing ABr₆ trigonal prisms.

ABSTRACT: The isostructural title compounds, poly[piperazin-1-ium [di-?-bromido-caesium]], {(C₄H₁₁N₂)[CsBr₂]} _n , and poly[piperazin-1-ium [di-?-bromido-rubidium]], {(C₄H₁₁N₂)[RbBr₂]} _n , contain singly-protonated piperazin-1-ium cations and unusual ABr₆ (A = Cs or Rb) trigonal prisms. The prisms are linked into a distinctive 'curtain wall' arrangement propagating in the (010) plane by face and edge sharing. In each case, a network of N-H?N, N-H?Br and N-H?(Br,Br) hydrogen bonds consolidates the structure.

SUBMITTER: Rickaby KA

PROVIDER: S-EPMC6690459 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Syntheses and structures of piperazin-1-ium ABr2 (A = Cs or Rb): hybrid solids containing 'curtain wall' layers of face- and edge-sharing ABr6 trigonal prisms.

Rickaby Kirstie A KA Slawin Alexandra M Z AMZ Harrison William T A WTA

Acta crystallographica. Section E, Crystallographic communications 20190726 Pt 8

The isostructural title compounds, poly[piperazin-1-ium [di-μ-bromido-caesium]], {(C4H11N2)[CsBr2]} n , and poly[piperazin-1-ium [di-μ-bromido-rubidium]], {(C4H11N2)[RbBr2]} n , contain singly-protonated piperazin-1-ium cations and unusual ABr6 (A = Cs or Rb) trigonal prisms. The prisms are linked into a distinctive 'curtain wall' arrangement propag ...[more]

PMID: 31417801

Similar Datasets

Investigation of Vacancy-Ordered Double Perovskite Halides A2Sn1-xTixY6 (A = K, Rb, Cs; Y = Cl, Br, I): Promising Materials for Photovoltaic Applications.

Project description:In the present study, the structural, mechanical, electronic and optical properties of all-inorganic vacancy-ordered double perovskites A2Sn1-xTixY6 (A = K, Rb, Cs; Y = Cl, Br, I) are explored by density functional theory. The structural and thermodynamic stabilities are confirmed by the tolerance factor and negative formation energy. Moreover, by doping Ti ions into vacancy-ordered double perovskite A2SnY6, the effect of Ti doping on the electronic and optical properties was investigated in detail. Then, according to the requirement of practical applications in photovoltaics, the optimal concentration of Ti ions and the most suitable halide element are determined to screen the right compositions. In addition, the mechanical, electronic and optical properties of the selected compositions are discussed, exhibiting the maximum optical absorption both in the visible and ultraviolet energy ranges; thus, the selected compositions can be considered as promising materials for application in solar photovoltaics. The results suggest a great potential of A2Sn1-xTixY6 (A = K, Rb, Cs; Y = Cl, Br, I) for further theoretical research as well as experimental research on the photovoltaic performance of stable and toxic-free perovskite solar cells.

| S-EPMC10609051 | biostudies-literature

Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study.

Project description:The highly successful PBE functional and the modified Becke-Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9-1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

| S-EPMC7997874 | biostudies-literature

Syntheses and crystal structures of a new family of hybrid perovskites: C5H14N2·ABr3·0.5H2O (A = K, Rb, Cs).

Project description:The syntheses and crystal structures of three hybrid perovskites, viz. poly[1-methyl-piperizine-1,4-diium [tri-μ-bromido-potassium] hemihydrate], {(C5H14N2)[KBr3]·0.5H2O} n , (I), poly[1-methyl-piperizine-1,4-diium [tri-μ-bromido-rubidium] hemihydrate], {(C5H14N2)[RbBr3]·0.5H2O} n , (II), and poly[1-methyl-piperizine-1,4-diium [tri-μ-bromido-caesium] hemihydrate], {(C5H14N2)[CsBr3]·0.5H2O} n , (III), are described. These isostructural (space group Amm2) phases contain a three-dimensional, corner-sharing network of distorted ABr6 octa-hedra (A = K, Rb, Cs) with the same topology as the classical perovskite structure. The doubly protonated C5H14N2 2+ cations occupy inter-stices bounded by eight octa-hedra and the water mol-ecules lie in square sites bounded by four octa-hedra. N-H⋯Br, N-H⋯(Br,Br), N-H⋯O and O-H⋯Br hydrogen bonds consolidate the structures.

| S-EPMC6690442 | biostudies-literature

(±)-2-Methyl-piperazin-1-ium perchlorate.

Project description:In the title compound, C(5)H(13)N(2) (+)·ClO(4) (-), the monoprotonated piperazine ring adopts a chair conformation. In the crystal structure, cations and anions are linked by inter-molecular N-H?O and N-H?N hydrogen bonds into layers parallel to (01).

| S-EPMC3007435 | biostudies-literature

Coordination-driven face-directed self-assembly of trigonal prisms. Face-based conformational chirality.

Project description:The coordination-driven self-assembly of four different trigonal prisms from 3 equiv of one of four different tetrapyridyl star connectors and 6 equiv of a platinum linker dication in nitromethane is presented. This face-directed approach affords high yields without template assistance. The prisms have been characterized by multinuclear and DOSY NMR and dual ESI-FT-ICR mass spectrometry. The use of a conformationally chiral star connector leads to a conformationally chiral prism when connector arm ends attached to a vertex have a strongly correlated twist sense and chirality is communicated across polyhedral faces, edges, and vertices. Molecular mechanics results suggest that in the smallest prism 3d collective effects dominate and the all-P and all-M conformers are strongly favored. NMR data prove that the two edges of the pyridine rings in the triflate salts of 3a-3d are distinct. An Eyring plot of rates obtained from line-shape analysis and 1-D EXCHSY NMR yields an activation enthalpy DeltaH(double dagger) of approximately 12 kcal/mol and activation entropy DeltaS(double dagger) of approximately -15 cal/mol x K for the edge interconversion process, compatible with pyridine rotation around the Pt-N bond. For 3c, this behavior is observed only up to approximately 318 K. At higher temperatures, the Eyring plot is again linear but follows a very different straight line, with a DeltaH(double dagger) of approximately 35 kcal/mol and DeltaS(double dagger) of approximately 60 cal/mol x K. This highly unusual result is further investigated and discussed in the following companion paper.

| S-EPMC5827968 | biostudies-literature

Crystal structure studies of 4-ethyl-piperazin-1-ium 3,5-di-nitro-benzoate, 4-methyl-piperazin-1-ium 3,5-di-nitro-benzoate and 4-methyl-piperazin-1-ium 4-iodo-benzoate.

Project description:As part of our ongoing investigation on the chemical and biological properties of piperazinium salts, we synthesized three novel compounds: 1-ethyl-piperazinium 3,5-di-nitro-benzoate (I), 1-methyl-piperazinium 3,5-di-nitro-benzoate (II) and 1-methyl-piperazinium 4-iodo-benzoate (III). The crystal structures of these compounds are built up of organic layers formed by the strong connection between the mol-ecules by hydrogen bonds of type N-H⋯O. These layers are linked through N-H⋯O hydrogen bonds and C-H⋯O inter-actions or C-I⋯N halogen bonding, leading to the formation of a three-dimensional network.

| S-EPMC8587970 | biostudies-literature

4-Phenyl-piperazin-1-ium dihydrogen phosphate.

Project description:The title compound, C(10)H(15)N(2) (+)·H(2)PO(4) (-), is built up from 4-phenyl-piperazin-1-ium cations and dihydrogen phosphate anions. The inter-connection between two adjacent anions is assured by two strong O-H⋯O hydrogen bonds, which lead to the formation of infinite wave-like chains which spread along the a axis. The organic cations connect these chains via N-H⋯O hydrogen bonds. The crystal cohesion and stability are ensured by electrostatic and van der Waals inter-actions which, together with N-H⋯O and O-H⋯O hydrogen bonds, build up a two-dimensional network.

| S-EPMC3008102 | biostudies-literature

Crystal-structure studies of 4-phenyl-piperazin-1-ium 4-eth-oxy-benzoate monohydrate, 4-phenyl-piperazin-1-ium 4-meth-oxy-benzoate monohydrate, 4-phenyl-piperazin-1-ium 4-methyl-benzoate monohydrate and 4-phenyl-piperazin-1-ium tri-fluoro-acetate 0.12-hydrate.

Project description:In this study, four new piperazinium salts, namely, 4-phenyl-piperazin-1-ium 4-eth-oxy-benzoate monohydrate, C9H9O3·C10H15N2·H2O (I); 4-phenyl-piperazin-1-ium 4-meth-oxy-benzoate monohydrate, C10H15N2·C8H7O3·H2O (II); 4-phenyl-piperazin-1-ium 4-methyl-benzoate monohydrate, C10H15N2·C8H7O2·H2O (III); and 4-phenyl-piperazin-1-ium tri-fluoro-acetate 0.12 hydrate, C10H15N2·C2F3O2·0.12H2O (IV), have been synthesized. The single-crystal structures of these compounds reveal that all of them crystallize in the triclinic P space group and the crystal packing of (I)-(III) is built up of ribbons formed by a combination of hydrogen bonds of type N-H⋯O, O-H⋯O and other weak inter-actions of type C-H⋯O and C-H⋯π, leading to a three-dimensional network. In the crystal of (IV), the cations and the anions are connected by C-H⋯O, N-H⋯O and C-H⋯F hydrogen bonds and by C-H⋯π inter-actions, forming sheets which in turn inter-act to maintain the crystal structure by linking through the oxygen atoms of water mol-ecules and van der Waals inter-actions, giving the whole structure.

| S-EPMC9260359 | biostudies-literature

Order-disorder charge density wave instability in the kagome metal (Cs,Rb)V3Sb5.

Project description:The origin of the charge density wave phases in the kagome metal compound AV3Sb5 is still under great scrutiny. Here, we combine diffuse and inelastic x-ray scattering to identify a 3-dimensional precursor of the charge order at the L point that condenses into a CDW through a first order phase transition. The quasi-elastic critical scattering indicates that the dominant contribution to the diffuse precursor is the elastic central peak without phonon softening. However, the inelastic spectra show a small broadening of the Einstein-type phonon mode on approaching TCDW. Our results point to the situation where the Fermi surface instability at the L point is of order-disorder type with critical growth of quasi-static domains. The experimental data indicate that the CDW consists on an alternating Star of David and trihexagonal distortions and its dynamics goes beyond the classical weak-coupling scenario and is discussed within strong-electron phonon coupling and non-adiabatic models.

| S-EPMC9950456 | biostudies-literature

4-(Methyl-sulfon-yl)piperazin-1-ium chloride.

Project description:In the title mol-ecular salt, C(5)H(13)N(2)O(2)S(+)·Cl(-), the complete cation is generated by crystallographic mirror symmetry, with both N atoms, the S atom and one C atom lying on the reflecting plane. The chloride ion also lies on the mirror plane. The piperazinium ring adopts a chair conformation and the N-S bond adopts an equatorial orientation. In the crystal structure, the component ions are linked into a three-dimensional framework by inter-molecular N-H?Cl and C-H?Cl hydrogen bonds.

| S-EPMC2979749 | biostudies-literature