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C26H38N2S4Sn, triclinic, P1‾ $P\overline{1}$ (no. 2), a = 9.6272(1) Å, b = 12.1043(2) Å, c = 13.3584(2) Å, α = 82.296(1)°, β = 86.611(1)°, γ = 66.912(1)°, V = 1419.02(4) Å3, Z = 2, Rgt (F) = 0.0235, wR ref(F 2) = 0.0612, T = 100 K.

C26H40AuFNOPS, triclinic, P1 (no. 1), a = 9.62498(7) Å, b = 11.78239(10) Å, c = 12.74349(13) Å, α = 78.7411(8)°, β = 73.5635(8)°, γ = 76.6096(1)°, V = 1335.34(2) Å3, Z = 2, Rgt(F) = 0.0224, wRref(F2) = 0.0557, T = 100 K.

C51H43Au2Cl3F2FeN2O2P2S2, triclinic, P1̄ (no. 2), a = 8.3276(1) Å, b = 13.1116(1) Å, c = 13.5547(1) Å, α = 110.309(1)°, β = 103.132(1)°, γ = 105.601(1)°, V = 1249.86(2) Å3, Z = 1, Rgt(F) = 0.0153, wRref(F2) = 0.0387, T = 100(2) K.

C18H28CdN2O4P2S4, triclinic, P1̄ (no. 2), a = 10.3735(1) Å, b = 15.2066(2) Å, c = 26.5231(2) Å, α = 85.178(1)°, β = 81.311(1)°, γ = 71.541(1)°, V = 3920.17(7) Å3, Z = 6, Rgt(F) = 0.0214, wRref(F2) = 0.0556, T = 100(2) K.

C18H28N2O4P2S4Zn, triclinic, P1̄ (no. 2), a = 15.2379(1) Å, b = 17.3322(2) Å, c = 21.8829(1) Å, α = 75.919(1)°, β = 78.050(1)°, γ = 68.170(1)°, V = 5159.97(8) Å3, Z = 8, Rgt(F) = 0.0246, wRref(F2) = 0.0681, T = 100 K.

C20H30N4O4P2S4Zn, triclinic, P1̄ (no. 2), a = 8.01840(1) Å, b = 8.4326(1) Å, c = 23.5086(2) Å, α = 80.478(1)°, β = 80.679(1)°, γ = 76.112(1)°, V = 1509.37(3) Å3, Z = 2, Rgt(F) = 0.0449, wRref(F2) = 0.1182, T = 100(2) K.

C16H22CdN4O4P2S4, orthorhombic, Pbca (no. 61), a = 12.66410(10) Å, b = 13.00140(10) Å, c = 15.30720(10) Å, V = 2520.35(3) Å3, Z = 4, Rgt(F) = 0.0186, wRref(F2) = 0.0503, T = 100(2) K.

C20H38CdN4O4P2S4, triclinic, P1̄ (no. 2), a = 9.6352(2) Å, b = 11.3986(2) Å, c = 14.8017(3) Å, α = 85.713(2)°, β = 89.877(2)°, γ = 86.048(2)°, V = 1617.23(6) Å3, Z = 2, Rgt(F) = 0.0285, wRref(F2) = 0.0829, T = 100 K.

C29H30CdCl2P2, orthorhombic, Pna21 (no. 33), a = 15.84368(4) Å, b = 8.46281(2) Å, c = 20.88054(8) Å, V = 2799.705(14) Å3, Z = 4, Rgt(F) = 0.0275, wRref(F2) = 0.0719, T = 100(2) K.

C12H24CdN2O4P2S4, monoclinic, P2/n (no. 13), a = 11.7844(2) Å, b = 7.6063(1) Å, c = 13.1965(2) Å, β = 111.594(2)°, V = 1099.86(3) Å3, Z = 2, Rgt(F) = 0.0171, wRref(F2) = 0.0467, T = 100 K.

C28H45N5O6P2S4Zn, monoclinic, P21/c (no. 14), a = 7.73670(10) Å, b = 21.56370(10) Å, c = 23.1184(2) Å, β = 99.121(1)°, V = 3808.12(6) Å3, Z = 4, Rgt(F) = 0.0210, wRref(F2) = 0.0580, T = 100(2) K.

C24H38CdN4O4P2S4, monoclinic, P21/n (no. 14), a = 12.2264(1) Å, b = 10.8805(1) Å, c = 12.9590(1) Å, β = 108.172(1)°, V = 1637.95(3) Å3, Z = 2, Rgt(F) = 0.0183, wRref(F2) = 0.0468, T = 100(2) K.

C36H66N4O8P4S8Zn2, triclinic, P1̄ (no. 2), a = 7.94960(10) Å, b = 11.5638(2) Å, c = 16.5616(2) Å, α = 75.604(1)°, β = 86.321(1)°, γ = 83.103(2)°, V = 1463.06(4) Å3, Z = 1, Rgt(F) = 0.0424, wRref(F2) = 0.1072, T = 100(2) K.

C28H56N4S8Zn2, monoclinic, P21/n (no. 14), a = 9.4123(2) Å, b = 19.2708(4) Å, c = 11.5228(3) Å, β = 107.202(2)°, V = 1996.54(8) Å3, Z = 2, Rgt(F) = 0.0254, wRref(F2) = 0.0572, T = 100(2) K.

C18H19FN2O3Sn, monoclinic, C2/c (no. 15), a = 27.1120(3) Å, b = 9.5721(1) Å, c = 13.3072(1) Å, β = 98.271(1)°, V = 3417.55(6) Å3, Z = 8, Rgt(F) = 0.016, wRref(F2) = 0.043, T = 100(2) K.

C9H10ClNOS, monoclinic, C2/c (no. 15), a = 18.8783(6) Å, b = 4.5518(2) Å, c = 23.6739(8) Å, β = 91.501(4)°, V = 2033.61(13) Å3, Z = 8, Rgt(F) = 0.033, wRref(F2) = 0.082, T = 100(2) K.

Purpose: There is a strong inducement to develop new inorganic materials to substitute the current industrial pigments, which are known for their poor ultraviolet absorbent and low photoluminescence (PL) properties. The purpose of this paper is to invent a better rare-earth-based pigment material as a spectral modifier with good luminescence properties to enhance the spectral response for photovoltaic panel application. Design/methodology/approach: Different phosphor samples made of nano-calcium carbonate (CaCO3) with varied wt.% of the dopant Dysprosium doped calcium borophosphate (CBP/Dy) as (W0 – 0%, W1 – 3,85%, W2 – 7.41%, W3 –10.71% and W4 –13.79%) were prepared via the solid-state diffusion method at 600 °C for 6 h using a muffle furnace. The structural, morphological and luminescence properties of the CaCO3:CBP/Dy powder samples were examined using scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and PL test. Findings: The XRD, SEM and FTIR results verified the crystalline formation, morphological behaviour and vibration bonds of synthesized CBP/Dy-doped CaCO3 powder samples. XRD pattern revealed that the synthesized powder samples exhibit crystalline structured materials, and SEM results showed irregular shape and porous-like structured morphologies. FTIR spectrum shows prominent bands at 712, 874 and 1,404 cm−1, corresponding to asymmetric stretching vibrations of CO32− groups and out-of-plane bending. PL characterization of CBP/Dy-doped CaCO3 (sample W) shows emission at 427 nm (λmax) under the excitation of 358 nm. The intensity of PL emission spectra drops due to the concentration quenching effect, while the maximum PL intensity is observed in the W3 phosphor powder system. Research limitations/implications: This phosphor powder is expected to find out the potential application such as a spectral modifier which is applied to match the energy of photons with solar cell bandgap to improve spectral absorption and lead to better efficiency. Originality/value: The introduction of a nano-CaCO3:CBP/Dy hybrid powder system with good luminescence properties to be used as spectral modifiers for solar cell application has been synthesized in the lab, which is a novel attempt. [ABSTRACT FROM AUTHOR]

This study investigates controlled optical bandgap tuning through precise adjustment of the SnO2 and MoS2 mass in nanocomposites. A sonochemical solution mixing method, coupled with bath sonication, is employed for the preparation of SnO2–MoS2 nanocomposite. This approach allows for comprehensive characterization using UV–Vis FTIR, XRD, EDX, Raman spectroscopies, and FESEM, providing insights into morphology, chemical, and optical properties. Increasing the SnO2 mass leads to a linear decrease in the optical bandgap energy, from 3.0 to 1.7 eV. Similarly, increasing the MoS2 mass also results in a decrease in the optical bandgap energy, with a limitation of around 2.01 eV. This work demonstrates superior control over optical bandgap by manipulating the SnO2 mass compared to MoS2, highlighting the complexities introduced by MoS2 2D nanosheets during sonication. These findings hold significant value for optoelectronic applications, emphasizing enhanced control of optical bandgap through systematic mass manipulation. [ABSTRACT FROM AUTHOR]

Two monoclinic (P21/c; Z′ = 1) polymorphs, α (from methanol) and β (from ethanol, n-propanol and iso-propanol), of a bioactive pyrazolo[3,4-d]pyrimidine derivative have been isolated and characterised by X-ray crystallography as well as by a range of computational chemistry techniques. The different conformations observed for the molecules in the crystals are due to the dictates of molecular packing as revealed by geometry-optimisation calculations. The crucial difference in the molecular packing pertains to the formation of phenylamino-N–H···N(pyrazolyl) hydrogen bonding within supramolecular chains with either helical (α-form; 21-screw symmetry) or zigzag (β-form; glide symmetry). As a consequence, the molecular packing is quite distinct in the polymorphs. Lattice energy calculations indicate the β-form is more stable by 11 kJ/mol than the α-form. [ABSTRACT FROM AUTHOR]

Two polymorphs, α (Z′ = 4) and β (Z′ = 1), of an N2,6-diaryl-1,3,5-triazine-2,4-diamine derivative have been isolated at different times from ethanol solution. Significant conformational variability in the five independent molecules is apparent. The molecular packing is distinct but features some commonalties such as the formation of eight-membered {⋯HNCN}2 synthons mediated by phenylamino-N–H⋯N(triazine) hydrogen bonds and (external) supporting amino-N–H⋯C(phenylamino) contacts. The dimeric aggregates are connected into two-dimensional arrays via triazine-amino-N–H⋯O(methoxy) hydrogen bonds. In each crystal, the interactions involve chemically equivalent triazine-N, methoxy-O and amino-H atoms. However, the connections between layers is distinct, notably with superimposition of pairs of molecules via π⋯π stacking between all three aromatic rings in the α-form being restricted to π⋯π stacking between triazine rings only in the β-form. The experimental molecular structures have been subjected to a conformational analysis and compared to the geometry-optimised molecule. The MEP and NPA have been evaluated, and the molecular packing investigated by the analysis of the calculated Hirshfeld surfaces, interaction energies, NCI plots and energy frameworks. The kinetic α-polymorph crystallises with Z′ = 4 and features expansive, stabilising π⋯π interactions in the molecular packing which is achieved by relatively unstable conformations of three of the four molecules. The α-polymorph is readily converted to the thermodynamic β-polymorph, which has the most stable molecular conformation, in solution, with the egress of time, and in the solid-state via heating of single crystals and powdered samples. The adoption of the crystal form results from an interplay between global molecular packing and stability of molecular conformation. [ABSTRACT FROM AUTHOR]

C26H38N2S4Sn, triclinic, P 1 ‾ (no. 2), a = 9.6272(1) Å, b = 12.1043(2) Å, c = 13.3584(2) Å, α = 82.296(1)°, β = 86.611(1)°, γ = 66.912(1)°, V = 1419.02(4) Å3, Z = 2, Rgt(F) = 0.0235, wRref(F2) = 0.0612, T = 100 K. [ABSTRACT FROM AUTHOR]