In silico rational design of ionic liquids for the exfoliation and dispersion of boron nitride nanosheets
文献信息
Gregorio García, Mert Atilhan, Santiago Aparicio
A requirement for exploiting most of the unique properties of boron-nitride (BN) nanosheets is their isolation from the bulk material. A rational design of task-specific ionic liquids (ILs) through DFT simulations is reported in this work. The applied computational protocol allowed the screening of large IL families, which was carried out bearing in mind the achievement of strong π–π stacking between the anions and BN nanosheets as well as a negative charge transfer from the anion to the surface. The selected ionic liquids yielded strong interaction energies with BN nanosheets and high charge transfer values, while the main features of the ionic liquid are not affected in the presence of nanosheets. DFT simulations provided a detailed picture of the interaction mechanism and useful structure–property relationships in the search of a new ionic liquid for BN exfoliation.
相关文献
Substituent effects on the electrocatalytic reduction of oxygen on quinone-modified glassy carbon electrodes
Fakhradin Mirkhalaf, Kaido Tammeveski, David J. Schiffrin
DOI: 10.1039/B315963A
The nature of water on surfaces of laboratory systems and implications for heterogeneous chemistry in the troposphere
Ann Louise Sumner, Erik J. Menke, Yael Dubowski, John T. Newberg, Reginald M. Penner, John C. Hemminger, Lisa M. Wingen, Theo Brauers, Barbara J. Finlayson-Pitts
DOI: 10.1039/B308125G
Exactly solvable approximating models for Rabi Hamiltonian dynamics
Andrey Pereverzev, Eric R. Bittner
DOI: 10.1039/B517470H
Shape resonances in molecular clusters: the 2t2g shape resonances in S 2p-excited sulfur hexafluoride clusters
A. A. Pavlychev, X. O. Brykalova, R. Flesch, E. Rühl
DOI: 10.1039/B517967J
Heterogeneous reaction of ozone with hydrocarbon flame soot
Stéphane Lelièvre, Yuri Bedjanian, Nicolas Pouvesle, Jean-Louis Delfau, Christian Vovelle, Georges Le Bras
DOI: 10.1039/B316895F
Emulsifying properties of neutral and ionic polymersurfactants based on dextran
E. Rotureau, M. Leonard, E. Dellacherie, A. Durand
DOI: 10.1039/B314454M
Deactivation of the first excited singlet state of thiophenols
Yasser M. Riyad, Sergej Naumov, Ralf Hermann, Ortwin Brede
DOI: 10.1039/B516924K
Triplet states in oligomeric materials: Electron energy loss spectroscopy of thiophene and bithiophene and extrapolation to the polymer
Helge Haberkern, Knut R. Asmis, Michael Allan, Petra Swiderek
DOI: 10.1039/B210845C
您可能还喜欢
(3-氨苯基)环丙基甲酮(CAS号:162174-75-6)的主要用途是什么?
(3-氨苯基)环丙基甲酮主要用于合成化学中间体,特别是在药物化学领域作为原料。它还可以用于有机合成反应中,作为催化剂或反应物。
如何储存亚胺菌(CAS号:136470-79-6)?
亚胺菌应储存在干燥、阴凉处,避免直接暴露于光线下。建议使用密封容器储存,防止吸潮和污染。具体的储存条件应参考产品的安全数据表(MSDS)或药品说明书。
2-氯-2,2-二氟乙酰胺(CAS号:354-28-9)应用于哪些行业?
2-氯-2,2-二氟乙酰胺在医药、聚合物、传感器、半导体等领域有广泛应用。在医药领域,它作为中间体用于合成其他药物;在聚合物领域,用作聚合引发剂或稳定剂;在传感...
处理4-甲基-3-硝基-1,1-联苯(CAS号:53812-68-3)时应注意哪些实验室安全事项?
在处理4-甲基-3-硝基-1,1-联苯时,应佩戴手套、护目镜和实验室外套等个人防护装备(PPE),确保在通风橱中操作以减少吸入风险。若发生泄露,应立即使用沙子或...
(2S)-羟基(苯基)乙酸 (2R)-N-苄基-1-(4-甲氧基苯基)丙-2-胺盐(CAS号:188690-84-8)应用于哪些行业?
该化合物广泛应用于医药、聚合物和半导体行业。在医药领域,它是某些药物中间体的重要组成部分;在聚合物领域,可用作增塑剂;在半导体行业,可用于制造光刻胶。
在合成中是否有芬苯哒唑砜-D3标准品(CAS号:1228182-49-7)的替代品?
芬苯哒唑砜-D3标准品的替代品可能包括类似的苯并咪唑类化合物,如芬苯哒唑本身或其非同位素标记版本。这些替代品在结构上与芬苯哒唑砜-D3相似,但在具体应用中需进行...
2-氟-4-硝基苯乙酸(CAS号:315228-19-4)通常如何合成?
2-氟-4-硝基苯乙酸可以通过一系列化学反应合成,通常是从4-氟苯胺开始,首先进行硝化反应生成4-氟-2-硝基苯胺,然后进行乙酰化反应得到目标产物。具体的合成步...
2-氟-4-甲氧基苯乙酸(CAS号:883531-28-0)通常如何合成?
2-氟-4-甲氧基苯乙酸通常通过将4-甲氧基苯乙酸与氟化试剂(如氟化氰)反应来合成。反应通常在无水条件下进行,使用催化剂如六氟磷酸锂或四氟硼酸锂以提高选择性和产...
什么是4SC 202;4SC202(CAS号:1186222-89-8)?
4SC 202;4SC202是一种化学化合物,其化学名称为(2E)-N-(2-氨基苯基)-3-(1-{[4-(1-甲基-1H-吡唑-4-基)苯基]磺酰基}-1H...
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.











![(2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure (2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure](https://cnstatic.chemtradehub.com/structs/173/173867-04-4-d2d3.webp)


![2-Methyl-2-propanyl [(2S)-1-hydroxy-3-(4-hydroxyphenyl)-2-propanyl]carbamate structure 2-Methyl-2-propanyl [(2S)-1-hydroxy-3-(4-hydroxyphenyl)-2-propanyl]carbamate structure](https://cnstatic.chemtradehub.com/structs/833/83345-46-4-eec2.webp)