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Structural, optical, electrical and thermal characteristics of La{CS(NH2)2CO(NH2)2}Cl3 : A novel hybrid complex for optoelectronic applications
摘要： A hybrid complex of lanthanum chloride with urea and thiourea is crystallized at room temperature by conventional solution method. The structural investigations by single crystal X-ray diffraction confirmed the orthorhombic system with cell dimensions a = 7.676 ?, b = 8.564 ?, c = 5.498 ?, α = β = γ = 90°. The optical studies by UV–VIS absorption spectroscopy shows the complex exhibits transmittance about 96%. The complex is characterized as the wide band gap crystals with value greater than 4 eV. The dielectric properties were studied in frequency range 10 kHz–1 MHz in temperature range 303–453 K. The ac conductivity was found to obey the universal power law and suggests the correlated barrier hoping mechanism dominating the conduction process. The thermal stability and the decomposition mechanism were confirmed by thermo gravimetric and differential thermo analytical (TG/DTA) techniques.
关键词： Dielectric analysis,ac conductivity,Hybrid complex,X-ray diffraction,UV–Vis spectrum
更新于2025-09-23 15:23:52
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<i>Ab initio</i> quantum-chemical computations of the absorption cross sections of HgX <sub/>2</sub> and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere
摘要： The electronic-structure properties of the low-lying electronic states and the absorption cross sections (σ(E)) of mercury halides HgCl2, HgBr2, HgI2, HgBrCl, HgClI, and HgBrI have been determined within the UV-vis spectrum range (170 nm ≤ λphoton ≤ 600 nm) by means of the DKH3-MS-CASPT2/SO-RASSI quantum-chemical methodology (with the ANO-RCC basis set) and a semi-classical computational strategy based on nuclear sampling for simulating the band shapes. Computed band energies show a good agreement with the available experimental data for HgX2 with errors around 0.1–0.2 eV; theoretical and σ(E) are within the same order of magnitude. For the mixed HgXY compounds, the present computed data allow us to interpret previously proposed absorption bands estimated from the spectra of the parent molecules HgX2 and HgY2, measured in methanol solution. The analyses performed on the excited-state electronic structure and its changes around the Franck–Condon region provide a rationale on the singlet–triplet mixing of the absorption bands and the heavy-atom effect of the Hg compounds. Furthermore, the present benchmark of HgX2 and HgXY absorption σ values together with the previous benchmark of the electronic-structure properties of HgBr2 [see S. P. Sitkiewicz, et al., J. Chem. Phys., 2016, 145, 244304] has been helpful to set up a methodological and computational protocol which shall be used for predicting the atmospheric absorption and photolysis properties of several Hg compounds present in the atmospheric cycle of Hg.
关键词： semi-classical approach,quantum-chemical computations,Earth's atmosphere,UV-vis spectrum,spin-orbit coupling,mercury halides,absorption cross sections
更新于2025-09-19 17:15:36
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Spectral Methods in Transition Metal Complexes || Electronic Spectroscopy
摘要： The electronic spectrum covers the range from 200 to 800 nm of the electromagnetic spectrum: 200–400 nm is the ultraviolet region and 400–800 nm is the visible region. Hence, the electronic spectrum is also known as the UV-Vis spectrum. The major application of this spectrum to metal complexes is the determination of the geometry of the complex. In order to arrive at this application, we must understand Term Symbols ?rst. If we want to understand these concepts, selection rules, and transitions, we must have a clear understanding of the concepts of the symmetry of molecules, the symmetry elements, symmetry operations, point groups of molecules, character tables, direct product concepts, and so on. Hence, we will discuss these concepts before the term symbols.
关键词： UV-Vis spectrum,symmetry elements,electronic spectrum,character tables,direct product,Term Symbols,symmetry,metal complexes,point groups,geometry,symmetry operations
更新于2025-09-10 09:29:36