Synthesis, crystal structure, Hirshfeld surface analysis, and vibrational and DFT investigation of [C6H10(NH3)2]3CuBr4.3Br

Abstract

Single crystal of a new organic-inorganic hybrid material [C 6 H 10 (NH 3 ) 2 ] 3 CuBr 4 .3Br was synthesized by the slow evaporation method at room temperature and characterized by X-ray diffraction, FTIR, Raman spectroscopy, UV-Vis, dielectric measurements, and Hirschfield surface analysis. The title compound crystallizes in trigonal system P3.The crystal packing is governed by the N-H…Br and non-classical C-H…Br hydrogen-bonding interactions between the 1, 2diamoniumcyclohexane cations, the tetrahedral [CuBr 4 ] 3− anions, and the isolated ion Br − . Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, vibrational spectra, and optical properties of the investigated molecule in the ground state. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The optical properties were investigated by optical absorption and show two bands at 260 and 305 nm.

Controllable Magnetic Properties of Centimeter-Sized 2D (C4H9NH3)2CuCl4–xBrx Hybrid Perovskite Single-Crystalline Nanosheets for Spintronics Applications

“…For each BA 2 CuCl 4– x Br x , its Raman spectrum consists of two distinctive peaks sets: the Raman peaks around 160 cm –1 correspond to the vibration modes of the [CuX 6 ] 4– octahedron in the lattice, while the peaks around 3000 cm –1 are attributed to the organic cations. As the smaller Cl atom is gradually substituted by the larger Br atom, the Raman modes red-shift as a result of the increment in the bond length of Cu–Br and reducing the bond strength between the Cu–X vibrations due to the replacement of higher electronegative Cl atoms by lower electronegative Br atoms, which is consistent with other hybrid perovskites. − To identify the surface morphology and elemental composition of synthesized perovskites, we conducted SEM and EDS characterizations (Figure c). The SEM image of BA 2 CuCl 4– x Br x shows a flat surface and terrace structure at the edges, implying a layered structure.…”

Chiral zero-dimensional hybrid organic–inorganic metal halides based on nipecotic acid and tetrabromocuprate

“…3a and b. Compared with other bromocuprate-containing materials, 48,49 the bands observed at 72 ( S ) and 84 cm −1 ( R ) are the deformations caused by Br-Cu-Br bonds. The bands observed at 111 cm −1 ( S ), 180 cm −1 ( S ), 105 cm −1 ( R ), and 181 cm −1 ( R ) are attributed to Br-Cu-Br bending.…”

Synthesis, Structure, and Photoelectric Properties of a Novel 0-Dimensional Organic–Inorganic Hybrid Perovskite (2-5-py)2MnBr4

“…The number of bond lengths n 1 = 4, and the number of bond angles n 2 = 6. The calculated values ID (Mn–Br) = 0.00967 and ID (Br–Mn–Br) = 0.0319 indicate that the tetrahedron of [MnBr 4 ] 2– is slightly distorted …”

“…The calculated values ID (Mn−Br) = 0.00967 and ID (Br−Mn−Br) = 0.0319 indicate that the tetrahedron of [MnBr 4 ] 2− is slightly distorted. 27 Hirshfeld Surface Analysis. Hirshfeld surface computational analysis and associated 2D fingerprint plots were carried out using Crystal Explorer.…”