Topic
Chemical binding
About: Chemical binding is a research topic. Over the lifetime, 1822 publications have been published within this topic receiving 52516 citations.
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TL;DR: In this paper, surface charges and chemical binding were used to model the interaction between particles and natural organic material and mineral particles in both artificial and natural waters and found that most metals dissolve within minutes or hours in both natural and artificial waters.
35 citations
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TL;DR: The different binding mechanisms for styrene and phenylacetylene clearly demonstrate that reaction channels for multifunctional organic molecules are strongly dependent on the chemical and physical properties of the functional groups.
Abstract: The interactions of styrene and phenylacetylene and their isotope substitutions with a Si(111)-7 x 7 surface have been studied as model systems to mechanistically understand the chemical binding of conjugated pi-electron systems to di-radical-like silicon dangling bonds of the adjacent adatom-rest atom pair. Vibrational studies show that styrene mainly binds to the surface through a diradical reaction involving both the external C=C and its conjugated internal C=C of the phenyl ring with an adjacent adatom-rest atom pair, forming a 5-ethylidene-1,3-cyclohexadiene-like skeleton. On the other hand, phenylacetylene was shown to be covalently attached to Si(111)-7 x 7 through the external C[triple bond]C, forming a styrene-like conjugation system. These experimental results are consistent with density functional theory calculations. The different binding mechanisms for styrene and phenylacetylene clearly demonstrate that reaction channels for multifunctional organic molecules are strongly dependent on the chemical and physical properties of the functional groups. The resulting pi-electron conjugation structures may possibly be employed as intermediates for further organic syntheses and fabrication of multilayer organic films on semiconductor surfaces.
35 citations
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TL;DR: In this paper, the process of insertion of beryllium atom into rare gas hydrides (HRgF with Rg = Ar, Kr, and Xe) has been investigated, which leads to the prediction of HBeRgF species.
Abstract: Chemical binding between a rare gas atom with other elements leading to the formation of stable chemical compounds has received considerable attention in recent years. With an intention to predict highly stable novel rare gas compounds, the process of insertion of beryllium atom into rare gas hydrides (HRgF with Rg = Ar , Kr, and Xe) has been investigated, which leads to the prediction of HBeRgF species. The structures, energetic, and charge distributions have been obtained using MP2, density functional theory, and CCSD(T) methods. Analogous to the well-known rare gas hydrides, HBeRgF species are found to be metastable in nature; however, the stabilization energy of the newly predicted species has been calculated to be significantly higher than that of HRgF species. Particularly, for HBeArF molecule, it has been found to be an order of magnitude higher. Strong chemical binding between beryllium and rare gas atom has also been found in the HBeArF, HBeKrF, and HBXeF molecules. In fact, the basis set superposition error and zero-point energy corrected Be–Ar bond energy calculated using CCSD(T) method has been found to be 112 kJ ∕ mol , which is the highest bond energy ever achieved for a bond involving an argon atom in any chemically bound neutral species. Vibrational analysis reveals a large blueshift ( ∼ 200 cm − 1 ) of the H–Be stretching frequency in HBeRgF with respect to that in BeH and HBeF species. This feature may be used to characterize these species after their preparation by the laser ablation of Be metal along with the photolysis of HF precursor in a suitable rare gas matrix. An analysis of the nature of interactions involved in the present systems has been performed using theory of atoms in molecules (AIM). Geometric as well as energetic considerations along with the AIM results suggest a substantial covalent nature of Be–Rg bond in these systems. Thus, insertion of a suitable metal atom into rare gas hydrides is a promising way to energetically stabilize the HRgX species, which eventually leads to the formation of a new class of insertion compounds, viz., rare gas metallohydrides.
35 citations
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TL;DR: In this paper, a multi-cavity, walnut-like carbon sphere (GO-MCWCS) cathode was proposed to solve the problem of insufficient cycle stability of Li-S batteries.
35 citations
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TL;DR: In this article, a 3D network composite consisting of intertwined TiO2-B nanotubes and carbon Nanotubes as the sulfur hosts was designed and synthesized to improve the performance of rechargeable lithium sulfur batteries.
35 citations