Crystal structure, thermal studies, Hirshfeld surface analysis, vibrational and DFT investigation of organic-inorganic hybrid compound [C 9 H 6 NOBr 2 ] 2 CuBr 4 ·2H 2 O

Enhanced Structural Stability and Pressure‐Induced Photoconductivity in Two‐Dimensional Hybrid Perovskite (C6H5CH2NH3)2CuBr4

“…It is clear that the symmetry of the perovskite‐like structure is declining under compression, leading to the decrease of ω 2 with the increasing pressures that disappears at 12.8 GPa. Meanwhile, a sharp peak (ω 6 ) appears at 1.4 GPa and significantly increases at higher pressures, which is attributed to the tilting rotation of the octahedron [47–49] . At the stage of phase II, six new peaks at 69.4 (ω 8 ), 78.1 (ω 7 ), 104.38 (ω 10 ), 120.1 (ω 11 ), 143.1 (ω 9 ) and 290.4 cm −1 (ω 13 ) are present.…”

“…Five Ramanactive modes are observed at wavenumbers of 113.0, 156.8, 176.8, 265.4 and 333.4 cm À 1 for the (PMA) 2 PbBr 4 sample, corresponding to the BrÀ CuÀ Br tilt rotation deformation vibration (ω 1 ), CuÀ Br axial stretching symmetric vibration (ω 2 ), CuÀ Br axial stretching asymmetric vibration (ω 3 ), CuÀ Br equatorial plane stretching symmetric vibration (ω 4 ), and CuÀ Br equatorial plane stretching asymmetric vibration (ω 5 ), respectively. [38,[47][48][49] The pressure dependences of the Raman vibrational frequencies are summarized in Figure 2b. We can see that all characteristic Raman peaks shift to higher frequency in phase I, indicating CuÀ Br bonds shortening with the increase of pressure.…”

“…Meanwhile, a sharp peak (ω 6 ) appears at 1.4 GPa and significantly increases at higher pressures, which is attributed to the tilting rotation of the octahedron. [47][48][49] At the stage of phase II, six new peaks at 69.4 (ω 8 ), 78.1 (ω 7 ), 104.38 (ω 10 ), 120.1 (ω 11 ), 143.1 (ω 9 ) and 290.4 cm À 1 (ω 13 ) are present. The decrease of ω 6 and regression of ω 9 indicate the renormalization adjustment of structural symmetry, leading to two new tilt rotation vibrations as ω 10 and ω 11 .…”

DFT calculations, crystal structure, Hirshfeld surface analyses and antibacterial studies of a new tetrachlorocuprate salt: (C6H16N2O)[CuCl4]

“…The optimization and vibrational frequency calculations of the title compound were carried out by using the Becke's three-parameter exchange functional combined with the Lee Yang Parr correlation functional (B3LYP) [21][22]. LanL2DZ was used as the basis set [23][24][25] as it has been found to yield good results for similar compounds [26][27][28]. The calculated vibrational wavenumbers were compared to the experimental counterparts.…”

Synthesis, crystal structure, infrared spectroscopy, thermal analysis and Hirshfeld surface analysis of a new hemihydrate of [Zn (H2O) 6][{(CH2)6N4}ZnCl3]2·0.5H2O

“…Some of these compounds are interesting due to the possibility of possessing new properties and multifunctional character. Potential applications have been described for such diverse fields as catalysis, optics, electronics, medicine, conductivity and biology [1][2][3][4][5][6][7][8]. Zinc is well suited for the construction of a diversity of coordination compounds, as its d 10 electronic configuration allows a variety of coordination numbers and geometries which are not dependent on ligand-field stabilization but rather on ligand charge and size.…”