sp2 carbon atomIn the fragment molecular orbital (FMO) method, a given molecular system is usually fragmented at sp3 carbon atoms. However, fragmentation at different sites sometimes becomes necessary. Hence, we propose fragmentation at sp2 carbon atoms in the FMO method. Projection operators are ...
The 13C NMR chemical shift of sp2 carbon atoms in acyclic alkenes was estimated with multilayer feedforward artificial neural networks (ANNs) and multilinear regression (MLR), using as structural descriptors a vector made of 12 components encoding the environment of the resonating carbon atom. The ...
SN2 reaction of sp2 carbon atom (SNVσ) In 1994, Pross and Radom et al. predicted by ab initio calculations that in-plane SN2 reaction with configuration inversion of unactivated vinyl chloride is possible in both gas phase and solution[1]. In 2004, Ando and Narasaka et al. demonstrated th...
σs and εs are the Lennard-Jones parameters for the carbon atom in graphite (σs = 0.3416 nm and εs/kB = 30.14 K), and σfi and εfi are the Lennard-Jones parameters for the ith atom in the molecule [33]. Strictly speaking, the molecule-graphite slab interaction was ...
Yin, ZX., Li, YD., Ye, YH.et al.Sp/sp2carbon ratio-driven high-throughput screening of electrocatalytic nitrogen reduction performance on transition metal single-atom catalysts.Rare Met.43, 5781–5791 (2024). https://doi.org/10.1007/s12598-024-02836-0 ...
In a methane molecule, the 1s orbital of each of the four hydrogen atoms overlaps with one of the four sp3 orbitals of the carbon atom to form a sigma (σ) bond. This results in the formation of four strong, equivalent covalent bonds between the carbon atom and each of the hydr...
Combining the unique advantages of the fully conjugated structure, robustsp2-carbon linkage and strong Ru–N interaction, it is expected that COF-205-Ru shows promising electrochemical stability. Considering the poor stability of commercial RuO2during acidic water oxidation, the durability of the as-...
This is because the carbon chain is terminated at the sp2 carbon atom which is bonded to adjacent two carbon atoms in the ZTG with triple bonds, and in turn a longer single bond occurs for the C-T. The C-C bonds in the carbon chain exhibit a cumulene-like configuration but with a ...
The structural and the electronic properties of a hypothetical three-dimensional (3D) all-sp2 carbon phase, called K4, are investigated using first-principles calculations. The cohesive energy per atom for this structure is found to be 1.3 eV lower than for graphite and diamond, but also more ...
Transition metal-catalyzed asymmetric hydrofunctionalizations of unsaturated bonds via π-ƞ3 substitution have emerged as a reliable method to construct stereogenic centers, and mainly rely on the use of heteroatom-based or carbon nucleophiles bearing