The Sn-Cl chemical bond of four organotin halides (MeSnCl, EtSnCl, BuSnCl, and PhSnCl) was studied by using relativistic density functional theory in combination with a quantitative energy decomposition analysis to explain the formation of charged species. The σ orbital is the dominant contributor to the stabilization of the Sn-Cl bond, and the π-orbital interactions also have a significant contribution to the stabilization of PhSn cation when the aromatic groups are bonded to the tin atom. The aromaticity of the phenyl groups delocalizes the positive charge, donating electrons to tin atom by conjugation. Although MeSnCl and PhSnCl are constituted by groups which the size of the substituents is different, the interaction energies obtained with the energy decomposition analysis present similar values, which also occur with the thermodynamic parameters. Graphical abstract Organotin compounds have widely studied as a potential antitumoral agent. The mechanism in triorganotin compounds includes the formation of cation species, RSn. This article studies the influence of the R groups on the rupture of Sn-Cl bond using the fragment analysis and quantitative energy decomposition analysis.
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http://dx.doi.org/10.1007/s00894-019-4144-y | DOI Listing |
Int J Biol Macromol
January 2025
Chemical and Petroleum Engineering Department, College of Engineering, United Arab Emirates University, PO Box 15551, Al Ain, United Arab Emirates. Electronic address:
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December 2024
Department of Chemistry, Faculty of Sciences, Erciyes University, Kayseri, Turkiye; Technology Research and Application Center (TAUM), Erciyes University, Kayseri, Turkiye; Turkish Academy of Sciences (TUBA), Cankaya, Ankara, Turkiye; Khazar University Nano BioAnalytical Chemistry Center (NBAC), Mahsati Str 41, AZ-1096 Baku, Azerbaijan.
In this study, a green synthesis method for synthesizing a novel nanocomposite (CuO/g-C₃N₄/Fe₃O₄) utilizing renewable dragon fruit peels as the primary raw material was developed. Hydrothermal and thermal decomposition techniques were used for nanocomposite synthesis. This nanocomposite was subsequently employed for the separation and preconcentration of Cd(II) from various environments, including food and water samples.
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January 2025
Yunnan Key Laboratory of Internal Combustion Engine, Kunming University of Science and Technology, Kunming 650500, China.
Ammonia is a highly promising carbon-neutral fuel. The use of ammonia as a fuel for internal combustion engines can reduce fossil energy consumption and greenhouse gas emissions. However, the high ignition energy required for ammonia and the slow flame propagation rate result in low combustion efficiency when ammonia is used directly in internal combustion engines.
View Article and Find Full Text PDFInorg Chem
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Departamento de Química Física and Instituto de Biocomputación y Física de Sistemas Complejos (BIFI), Universidad de Zaragoza, Zaragoza 50009, Spain.
The pentafluoroorthotellurate group (-OTeF, teflate) exhibits high electron-withdrawing properties. Indeed, it is often used as a bulky substitute for fluoride due to its high chemical stability and larger size, which reduces its tendency to act as a bridging ligand. These characteristics make it a valuable ligand in synthetic chemistry, facilitating the preparation of molecular structures analogous to polymeric fluoride-based compounds.
View Article and Find Full Text PDFEnviron Sci Pollut Res Int
January 2025
School of Management, Tianjin University of Commerce, Tianjin, 300134, China.
Decoupling economic growth and carbon emissions is essential to a sustainable high-quality development. As a small unit of the engine of development, more research has begun to focus on city-level issues. In order to fill the gaps in the decoupling research at the city level covering the whole nationwide, this paper applied the bottom-up method to calculate 282 cities' carbon emissions according to China's city-level panel data of terminal energy consumption, and combined Tapio decoupling with LMDI decomposition model to analyze cities' decoupling status and its driving factors.
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