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Shedding light on the electronic structure of [Ru(η6-C16H16)(NH3)3]2+ complex: a computational insight
摘要： Ruthenophanes have been recognized as potential candidates to the design of electrically conducting polymers, particularly due to their electrochemical, structural, and spectroscopic properties. The comprehension and rationalization of the metal–ligand interaction is fundamental to pave the way for future applications as the design of new conducting materials. For that reason, this investigation sheds light on the electronic details behind the cation–π interactions present in ruthenophanes by using [Ru(η6-C16H16)(NH3)3]2+ as a model. Zeroth-order symmetry-adapted perturbation theory (SAPT0) shows the interaction Ru(II)–[2.2]paracyclophane with a predominant covalent character. However, the hapticity analysis of [2.2]paracyclophane shows only two predominantly covalent Ru–C bonds, as highlighted by the total energy density, H(r), in the bond critical point (BCP) obtained from quantum theory of atoms in molecules (QTAIM) method, and by second-order stabilization energy, (cid:4)E(2), related to the processes: π C–C → dσ or dπ Ru, achieved in the natural bond orbital (NBO) method. The other two Ru–C chemical bonds show a largely electrostatic character, as can be visualized from the delocalization index, DI, between the electron basins in the electron localization function (ELF) method. Remarkably, the interacting quantum atoms (IQA) method showed practically the same value of the total interaction energy, EAB int , between Ru and these C atoms and, then, corroborates the hapticity four of the ligand: [2.2]paracyclophane. Source function distribution presents a correlation with the electronic interactions between different groups in [Ru(η6-C16H16)(NH3)3]2+.
关键词： Ru-C chemical bond,Cation–π interaction,ELF,IQA,SAPT,Hapticity
更新于2025-09-23 15:23:52
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Bond theory, Terahertz spectra and dielectric studies in donor-acceptor (Nb-Al) substituted ZnTiNb <sub/>2</sub> O <sub/>8</sub> system
摘要： As a donor and acceptor separately, Nb5+ and Al3+ are used to substitute Ti4+ in the ixiolite ZnTiNb2O8 system for the first time. The dielectric responses in the terahertz range of this system are initially studied based on the data from terahertz time-domain transmitted spectroscopy. Combined with ligand field theory, the formation of a secondary phase of ZnAl2O4 is reasonably explicated. Then, the origins of the lower dielectric loss and the terahertz wave absorption coefficient are determined to be the high chemical bond covalency and effective phase control. For the composition of ZnTi0.85(Al0.5Nb0.5)0.15Nb2O8 sintered at 1180 °C, a low dielectric loss (< 5×10-3 @ 0.5 THz) and absorption coefficient (< 10 cm-1 @ 0.5 THz) are obtained, which make this kind of material propitious for developing terahertz dielectric devices.
关键词： complex chemical bond theory,covalency,microwave and terahertz,dielectric properties,donor-acceptor substituted
更新于2025-09-23 15:22:29
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Paint Removal with Pulsed Laser: Theory Simulation and Mechanism Analysis
摘要： This paper studies paint removal using laser technology. A finite element model was created using COMSOL Multiphysics software, and the temperature field generated during the cleaning process was analyzed and verified. Laser paint removal behavior was investigated using a fiber laser, and its mechanism studied by combining Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, and scanning electron microscopy. In-depth analysis of this relatively new technology could provide the theoretical basis for industrial application. The results of this study show that, when compared to the original paint layer, the infrared absorption spectrum of the cleaned surface had two additional two peaks—1333.36 cm?1 and 678.82 cm?1. In addition, there was a decrease in C element content on the treated surface and an increase in O content. In addition, new organic and complex compounds were formed on the cleaned surface as a result of bond cleavage and rearrangement. Furthermore, paint particles of varying sizes and shapes were produced by the impact of plasma shock. Under high-energy laser irradiation, the paint layer underwent combustion, resulting in spherical nanoparticles of uniform shape.
关键词： plasma,mechanism,combustion,paint removal,chemical bond,pulsed laser
更新于2025-09-19 17:13:59
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Prediction of Thermal Coupled Thermometric Performance of Er <sup>3+</sup>
摘要： Predicting thermometric performance for diverse materials will facilitate the selection and design of nanothermometers to meet complex environment and specific signal output with saving a lot of time and expense. Herein we explore and unveil the thermal coupled thermometric performance of Er3+/Yb3+ co-doped a set of host lattices via the chemical bond theory of complex crystals. The unknown B and ΔE values of the thermometry are accurately estimated by the chemical bond parameters, further deepening our cognition of the correlation between luminescence properties of Er3+ ions and microscopic crystal structure. This allows us to precisely forecast the thermal coupled thermometric performance of Er3+ for varying host lattices in advance.
关键词： nanothermometers,chemical bond theory of complex crystals,thermally coupled levels,rare earth,luminescence intensity ratio thermometry
更新于2025-09-11 14:15:04
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Binding effects in sulfur Kα and Kβ x-ray emission spectra
摘要： A systematic study has been carried out in order to investigate the influence of the chemical bond in the occurrence of the different sulfur decays to 1s vacancy states induced by electron impact. A number of samples in different oxidation states (+4, +6, 0 and ?2) were irradiated in a commercial microscope, acquiring Kα and Kβ spectra for all sulfur oxidation states. Special attention has been paid to the case of emissions associated to decays corresponding to multiple ionizations. An important achievement of the present study is the high resolution obtained in the wavelength-dispersive spectra acquired with a commercial spectrometer.
关键词： electron impact,chemical bond,wavelength-dispersive spectra,oxidation states,sulfur,Kα and Kβ spectra
更新于2025-09-10 09:29:36