Hydrogen bonding inside and outside carbon nanotubes: HF dimer as a case study

文献信息

发布日期 2015-12-07
DOI 10.1039/C5CP04153H
影响因子 3.676
作者

Agnieszka Roztoczyńska, Justyna Kozłowska, Paweł Lipkowski, Wojciech Bartkowiak


查看原文

摘要

In this theoretical work we analyze the noncovalent interactions of molecular complexes formed between the hydrogen bonded HF dimer and single-walled carbon nanotubes (SWCNTs) of different diameters. In particular, the interaction energies of: (i) spatially confined hydrogen fluoride molecules and (ii) HF dimer and the exterior or interior of SWCNTs are investigated. The computations are carried out in a supermolecular manner using the M06-2X exchange–correlation functional. In order to establish the influence of mutual orientation of the hydrogen fluoride dimer and molecular carbon cages on the analyzed energetic parameters energy scans are performed. Furthermore, changes in the charge distribution of the investigated endo- and exohedral complexes are studied employing the Natural Bond Orbital analysis. Among others, the position of the HF dimer with respect to the carbon cages proves to have a significant influence on the analyzed quantities. The results of our study also indicate that the HF dimer interacts stronger with the interior rather than the exterior of SWCNTs. Moreover, a substantial enhancement of the basis set superposition error is disclosed.

相关文献

Functionalization of metal nanoclusters for biomedical applications

Nirmal Goswami, Huang-Hao Yang, Jianping Xie

2016-04-21 Critical Review

DOI: 10.1039/C6AN00773B

Green synthesis of up- and down-conversion photoluminescent carbon dots from coffee beans for Fe3+ detection and cell imaging

Wanyu Zhang, Lihua Jia, Rui Yang, Yu Zhang, Zhenlong Zhao

2019-10-28 Paper

DOI: 10.1039/C9AN01953G

Sensitive detection of polycyclic aromatic hydrocarbons with gold colloid coupled chloride ion SERS sensor

Xiaoyong Liao, You Li, Hongying Cao, Yishu Zhao, Daniel P. Cassidy

2019-10-04 Paper

DOI: 10.1039/C9AN01540J

Front cover

Cover

DOI: 10.1039/C6AN90040B

Rapid detection of synthetic cannabinoids in herbal highs using surface-enhanced Raman scattering produced by gold nanoparticle co-aggregation in a wet system

Hiroki Segawa, Takao Fukuoka, Tamitake Itoh, Yuichi Imai, Yuko T. Iwata, Tadashi Yamamuro, Kenji Kuwayama, Kenji Tsujikawa, Tatsuyuki Kanamori, Hiroyuki Inoue

2019-10-07 Paper

DOI: 10.1039/C9AN01512D

A portable immunomagnetic cell capture system to accelerate culture diagnosis of bacterial infections

Saurabh Singh, Mohita Upadhyay, Jyoti Sharma, Shalini Gupta, Perumal Vivekanandan, Ravikrishnan Elangovan

2016-04-07 Paper

DOI: 10.1039/C6AN00291A

A BODIPY-carbazole hybrid as a fluorescent probe: the design, synthesis, and discrimination of surfactants and the determination of the CMC values

Xiao-xiao Niu, Qin-chao Xu, An-zhen Li, Yang-jie Li, Xiao-tai Zhang, Guo-wen Xing

2019-10-18 Communication

DOI: 10.1039/C9AN01940E

Molecularly imprinted polymers for the analysis and removal of polychlorinated aromatic compounds in the environment: a review

Elizabeth N. Ndunda, Boris Mizaikoff

2016-03-31 Critical Review

DOI: 10.1039/C6AN00293E

A two-photon fluorescent probe for bio-imaging of formaldehyde in living cells and tissues

Jun-Bin Li, Qian-Qian Wang, Lin Yuan, Yong-Xiang Wu, Xiao-Xiao Hu, Xiao-Bing Zhang, Weihong Tan

2016-04-14 Paper

DOI: 10.1039/C6AN00473C

Investigating the effect of Ag nanocube polydispersity on gap-mode SERS enhancement factors

Tyler J. Dill, Matthew J. Rozin, Eric R. Brown, Stephen Palani, Andrea R. Tao

2016-04-29 Paper

DOI: 10.1039/C6AN00212A

您可能还喜欢

化合物问答

什么是2-氨基戊烷(CAS号:63493-28-7)?

2-氨基戊烷,又名pentan-2-amine,是一种有机化合物,分子式为C5H11NH2。它是一种无色透明液体,有氨味。该化合物在工业和研究中有一定的应用。

63493-28-7pentan-2-amine
化合物问答

反式-4-[4-[[[5-[(3,4-二氟苯基)氨基]-1,3,4-恶二唑-2-基]羰基]氨基]苯基]环己烷乙酸(CAS号:892489-52-0)的物理化学性质是什么?

该化合物为白色固体,分子量为552.31 g/mol。它在水中溶解度较低,在有机溶剂如乙腈、乙酸乙酯中有较好的溶解性。该化合物具有较高的化学稳定性,对酸和碱具有...

892489-52-0Trans-4-[4-[[[5-[(3,...
化合物问答

如何处理含有Pyrotinib dimaleate(CAS号:1397922-61-0)的废料?

处理含有Pyrotinib dimaleate 的废料时,应遵循当地的法规要求。首先,收集废料并进行分类,确保没有与其他化学品混合。然后,采取适当的物理和化学处...

1397922-61-0(2E)-N-(4-{[3-Chloro...
化合物问答

在合成中是否有4-(5-5-乙基-1,2,4-噁二唑-3-基)苯甲酸乙酯(CAS号:1166756-79-1)的替代品?

在合成过程中,可以考虑使用其他结构类似的化合物作为替代品,例如苯甲酸酯类化合物,如2-乙基-5-甲基噁二唑基苯甲酸乙酯等。这些替代品可能具有相似的化学性质,但在...

1166756-79-1Ethyl 4-(5-ethyl-1,2...
化合物问答

如何处理含有1-((叔丁氧基羰基)氨基)环丁烷甲酸甲酯(CAS号:880166-10-9)的废料?

处理含有该化合物的废液时,应先确保其完全反应并转化为无害物质。对于未反应的化合物,建议采用中和处理后进行蒸馏回收,剩余物可使用化学氧化法或焚烧法进行无害化处理。...

880166-10-9Methyl 1-({[(2-methy...
化合物问答

2-({[3,5-二(三氟甲基)苯基]磺酰基}氨基)-4-(甲基硫代)丁酸甲酯(CAS号:175202-21-8)的市场或研究趋势如何?

目前该化合物主要应用于药物合成领域,尤其在开发新型抗癌药物方面具有潜在应用。随着制药行业的持续发展,对于高效、低毒的合成中间体需求增加,预计该化合物的研究和应用...

175202-21-8Methyl N-{[3,5-bis(t...
化合物问答

N,N-乙烯双(碘乙酰胺)(CAS号:7250-43-3)的物理化学性质是什么?

N,N-乙烯双(碘乙酰胺)是一种白色或类白色固体,易溶于乙醇、丙酮等有机溶剂,但在水中溶解度较低。该化合物具有较高的反应活性,可以与其他含有活性氢的化合物发生酰...

7250-43-3N,N'-1,2-Ethanediylb...
化合物问答

7-Fluoro-1H-spiro[furo[3,4-c]pyridine-3,4'-piperidine](CAS号:1283090-73-2)通常如何合成?

该化合物可以通过环合反应合成,首先合成吡啶和哌啶的衍生物,然后在合适的条件下进行环合反应得到目标化合物。常用的催化剂包括某些金属盐类,产率一般在70%-90%之...

1283090-73-27-Fluoro-1H-spiro[fu...
化合物问答

处理3-乙酰滇乌碱(CAS号:80787-51-5)时应注意哪些实验室安全事项?

在处理3-乙酰滇乌碱时,应穿戴适当的个人防护装备(PPE),如实验服、手套(丁腈手套或PVC手套)、护目镜和口罩。实验应在通风橱中进行,以减少吸入或皮肤接触的风...

80787-51-54-Methylaconitane-1,...
化合物问答

如何储存2-溴-5-硝基-4-羧酸(CAS号:1053655-82-5)?

2-溴-5-硝基-4-羧酸应存放在阴凉、干燥、通风良好的地方,远离火源和热源。避免与还原剂、碱性物质接触。储存容器应密封,防止吸湿。

1053655-82-52-Bromo-5-nitropyrid...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

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.

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。