A σ-hole interaction with radical species as electron donors: does single-electron tetrel bonding exist?
文献信息
Qingzhong Li, Xin Guo, Xin Yang, Wenzuo Li, Jianbo Cheng, Hai-Bei Li
A single-electron tetrel bond was predicted and characterized in FXH3⋯CH3 (X = C, Si, Ge, and Sn) complexes by performing quantum chemical calculations, where the methyl radical acts as the Lewis base and the σ-hole on the X atom in FXH3 as the Lewis acid. The interaction between the methyl radical and FXH3 is characterized by a red shift of F–X stretching frequency. The strength of the tetrel bond becomes stronger by not only increasing the atomic number of the central atom X (X = C, Si, Ge, and Sn) but also by enhancing the electron-withdrawing ability of substituents in the Lewis acid. The energy decomposition analysis highlights the importance of the electrostatic interaction in the formation of the tetrel bond, although the dispersion part is also non-negligible for the weak tetrel bond. There is a competition between the formation of single-electron tetrel bonds and hydrogen bonds for the complexes composed of the methyl radical and CNCH3 or NCCH3. Furthermore, the single-electron tetrel bond exhibits the cooperative effect not only with the hydrogen bond in the complex of NCH⋯NCCH3⋯CH3, but also with the conventional tetrel bond in NCCH3⋯NCCH3⋯CH3.
相关文献
The role of an unintentional carbon dopant in resolving the controversial conductivity aspects in BiFeO3
Shaan Ameer, Kajal Jindal, Monika Tomar, Pradip K. Jha, Vinay Gupta
DOI: 10.1039/C9CP06614D
Microfluidic out-of-equilibrium control of molecular nanotubes
Björn Kriete, Carolien J. Feenstra, Maxim S. Pshenichnikov
DOI: 10.1039/D0CP01734E
Ligand binding to G-quadruplex DNA: new insights from ultraviolet resonance Raman spectroscopy
Silvia Di Fonzo, Jussara Amato, Federica D’Aria, Marco Caterino, Francesco D’Amico, Alessandro Gessini, John W. Brady, Bruno Pagano, Concetta Giancola
DOI: 10.1039/D0CP01022G
A fast species redistribution approach to accelerate the kinetic Monte Carlo simulation for heterogeneous catalysis
Xiao-Ming Cao, Zheng-Jiang Shao
DOI: 10.1039/D0CP00554A
Gate voltage impact on charge mobility in end-on stacked conjugated oligomers
Miroslav Menšík, Petr Toman, Cheng-Han Chung, Chimed Ganzorig, Jiří Pfleger
DOI: 10.1039/C9CP06477J
Dynamic nuclear polarization and ESR hole burning in As doped silicon
J. Järvinen, D. Zvezdov, J. Ahokas, S. Sheludiakov, L. Lehtonen, S. Vasiliev, L. Vlasenko, Y. Ishikawa, Y. Fujii
DOI: 10.1039/C9CP06859G
Hierarchical phenomena in multicomponent liquids: simulation methods, analysis, chemistry
Michael J. Servis, Ernesto Martinez-Baez
DOI: 10.1039/D0CP00164C
Surface chemistry of TiO2 connecting thermal catalysis and photocatalysis
Longxia Wu, Cong Fu, Weixin Huang
DOI: 10.1039/C9CP07001J
Composition conserving defects and their influence on the electronic properties of thermoelectric TiNiSn
K. Kirievsky, D. Fuks, Y. Gelbstein
DOI: 10.1039/D0CP00956C
Atmospheric chemistry of thiourea: nucleation with urea and roles in NO2 hydrolysis
Shuang Ni, Feng-Yang Bai, Xiu-Mei Pan
DOI: 10.1039/C9CP04300D
您可能还喜欢
3 - (二氟甲基)-1 -氟苯(CAS号:26029-52-7)适用哪些法规指南?
3 - (二氟甲基)-1 -氟苯需遵循联合国全球化学品统一分类和标签制度(GHS),包括急性毒性、皮肤腐蚀/刺激、严重眼损伤/眼刺激等分类。同时,该化合物还需符...
3,5-二甲基苯胺(CAS号:108-69-0)通常如何合成?
3,5-二甲基苯胺通常通过乙苯的氨解反应合成。反应中使用硫酸作为催化剂,反应温度为120-130°C。乙苯在硫酸存在下与氨反应,生成3,5-二甲基苯胺和苯胺副产...
3-甲基异噻唑-5-胺(CAS号:24340-76-9)安全吗?
3-甲基异噻唑-5-胺在适当使用和储存条件下是相对安全的,但在操作时应注意防护措施。应避免吸入粉尘,避免与皮肤和眼睛直接接触。在操作过程中,应穿戴适当的防护装备...
3-(1,3-Thiazol-2-yl)-1H-indole(CAS号:135531-86-1)通常如何合成?
3-(1,3-噻唑-2-基)-1H-吲哚通常通过多步合成方法制备。首先,由噻唑-2-基溴化物和吲哚进行偶联反应,得到中间体。然后,通过还原反应将中间体转化为所需...
4-溴-2-氟苯甲基氯(CAS号:85510-82-3)的主要用途是什么?
4-溴-2-氟苯甲基氯主要用于有机合成中间体,特别是在医药、农药和染料等领域。作为一种具有特定结构的化合物,它在合成复杂有机分子时扮演重要角色。
处理Fmoc-β-(3-噻吩基)-D-Ala-OH(CAS号:220497-90-5)时应注意哪些实验室安全事项?
处理Fmoc-β-(3-噻吩基)-D-Ala-OH时,应佩戴防护手套、护目镜和实验服。操作应在通风橱内进行。如发生泄露,应立即用大量水冲洗,并通知实验室管理人员...
氮化硅(CAS号:12033-89-5)通常如何合成?
氮化硅通常通过氮化硅的直接反应合成,即在高温下将四氯化硅与氨气反应。具体步骤是将四氯化硅和氨气混合并加热至1300-1700℃,在该条件下,四氯化硅与氨气反应生...
Cetirizine EP Impurity B DiHCl(CAS号:1000690-91-4)通常如何合成?
Cetirizine EP Impurity B DiHCl通常通过一锅法合成,首先将4-氯苯基-苯甲基氯甲酸酯与1-哌嗪乙酸反应,生成相应的酸,然后与盐酸反应...
如何储存1-哌啶-4-基丁-1-酮(CAS号:3509-15-7)?
1-哌啶-4-基丁-1-酮应储存在阴凉、干燥的地方,避免阳光直射。存储容器应密封,并确保通风良好。建议储存温度不超过25℃,湿度保持在相对较低的水平。
如何处理含有VORUCICLIB(CAS号:1000023-04-0)的废料?
含有VORUCICLIB的废料应进行专业的收集和处理,包括使用适当的容器进行隔离,避免与其他化学品接触。处理方法通常包括化学中和、沉淀反应或吸附过程,随后进行焚...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure](https://cnstatic.chemtradehub.com/structs/943/943845-74-7-b7e5.webp)
