bond order是什么What are the average bond orders for the central-atom-to-oxygen bonds in thesespecies?比如说碳酸根离子 相关知识点: 试题来源: 解析 bond orders 是键级,键序的意思 比如:The bond orders ,net charges and the composition of molecular orbitals are calculated for the simplified ca3co...
Bond orders are calculated for a variety of small molecules and relationships similar to those found in 蟺-electron theory between bond lengths and bond orders are observed. CNDO wave functions are used in this work, although the definition may also be used for calculations based on the INDO ...
Bond-order potentials are an appealing way to describe the cohesive energy of materials, because they are based on the rigourous quantum mechanics of electrons, they can be derived for semiconductors as well as transition metals, and they are suitable for large scale atomistic simulations, yielding...
The integrated crystal orbital bond index (ICOBI)41—a direct measure of the bond order—was computed between 20 and 200 GPa (Fig.4 a), for both intramolecular and intermolecular nitrogen contacts. Interestingly, the intramolecular ICOBI decreases almost linearly with pressure, beginning at 20...
A bond-order-bond-length-bond-strength (bond-OLS) correlation mechanism is presented for consistent insight into the origin of the shape-and-size dependence of a nanosolid, aiming to provide guidelines for designing nanomaterials with desired functions. It is proposed that the coordination number im...
An angularly dependent many-atom expansion has recently been derived for the bond energy within the tight-binding model for electronic structure. It accounts properly for directional bonding in covalent materials. The application of the method to sp-valent systems is presented here. In particular, ...
Objective To explore the molecular mechanism of resveratrol (RES) in the treatment of oral squamous cell carcinoma (OSCC) through the use of biological information methods such as network pharmacology and molecular docking and to provide a theoretical reference for the clinical application of RES in ...
Among the non-specific effects, it has been shown that turbulent stirring involving the formation of nanobubbles intensifies the generation of reactive oxygen species, and, in particular, hydrogen peroxide, whose concentration increases from dilution to dilution5. Also, adding substances in ultra-low ...
The carbonyl oxygen of Thr51 hydrogen bonds with the guanine N1 atom and the Thr51 amide nitrogen contacts the guanine O6 atom (Fig. 5b). There are also two hydrogen bonds from residues in the Central domain of the other subunit to this guanine base; the main chain amide nitrogen of Gly...
Dual-atom catalysts, particularly those with heteronuclear active sites, have the potential to outperform the well-established single-atom catalysts for oxygen evolution reaction, but the underlying mechanistic understanding is still lacking. Herein, a l