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 ...
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 ...
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...
作者通过在 tetrahexcarbon 的两个键合sp2杂化碳原子之间插入炔基衍生得到了 TAL-carbon 结构,如图1所示。DFT计算采用MedeA VASP模块,平面波截断能为 600 eV,总能量收敛标准 1×10-8 eV/atom,原子力收敛标准 0.001 eV/Å。使用 Heyd-Scuseria-Ernzerhof (HSE06) 杂化泛函来获得准确的电子能带结构。为考察结构的...
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-...
近日,中国科学院上海高等研究院姜政研究员,曾高峰研究员和徐庆副研究员,在国际知名期刊《Applied Catalysis B: Environmental》上发表题为“A fully-conjugated covalent organic framework-derived carbon supporting ultra-close single atom sites for ORR”研究型论文。该文论述了基于全共轭的sp2-c-COF碳化形成具有超临...
摘要摘要I卿删钯催化下sp2碳的导向偶联反应是目前有机合成方法学研究的一个热点。通过交叉偶联反应能够使两个分子间直接形成目标化合物从而可以极大地缩短合成步骤。另一方面,近些年来钯催化的两个亲核试剂之间进行的氧化交叉偶联反应也取得了很大的进展。本论文以醋酸钯作为催化剂,研究了sp2碳的氧化偶联反应,实现了D....
carbon nanotubes are no exception to this. In both cases, chemical vapor deposition (CVD) has emerged as the dominant synthesis route since it is already a well-established process both in industry and laboratories. In this work, we review the CVD fabrication of graphene and carbon nanotubes. ...
Integrating nitrogen species into sp2-hybridized carbon materials has proved an efficient means to improve their electrochemical performance. Nevertheless, an inevitable mixture of nitrogen species in carbon materials, due to the uncontrolled conversion among different nitrogen configurations involved in synthesi...