Predicting the properties of a new class of host–guest complexes: C60 fullerene and CB[9] cucurbituril

Literature Information

Publication Date 2014-09-22
DOI 10.1039/C4CP03299C
Impact Factor 3.676
Authors

Eudes Fileti, Guilherme Colherinhas, Thaciana Malaspina


View Original

Abstract

DFT, semi-empirical and classical molecular dynamics methods were used to describe the structure and stability of the inclusion complex formed by the fullerene C60 and the cucurbituril CB[9]. Our results indicate a high structural compatibility between the two monomers, which is evident from the potential energy curve for the inclusion process of the C60 into the CB[9] cavity. The interaction between the two monomers is mainly of the van der Waals type and leads to a highly stable complex. Thermal contributions and environmental interaction are taken into account by the free energy of binding of −224 kJ mol−1, indicating that even in aqueous medium the complex remains very stable.

Related Literature

Inside front cover

2023-12-21 Cover

DOI: 10.1039/D4CP90002B

Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties

Hongyan Li, Jiang Xiang, Jing Xu, Wei Liu

2023-12-12 Paper

DOI: 10.1039/D3CP03902A

Multiscale simulation of fluids: coupling molecular and continuum

Edward R. Smith, Panagiotis E. Theodorakis

2023-11-29 Perspective

DOI: 10.1039/D3CP03579D

Inside front cover

2024-01-16 Cover

DOI: 10.1039/D4SE90006E

Study on a direct hydrazine borane fuel cell based on an anion exchange membrane

Yang Zhang, Wenxing Jiang, Zhenying Chen, Yingying Liu, Chengwei Deng, Xiaodong Zhuang, Junliang Zhang, Changchun Ke

2023-11-30 Paper

DOI: 10.1039/D3SE01401K

Giant exchange bias field above room temperature in perovskite YbCr1−xFexO3 (x = 0.6–0.9)

Kang Zhao, Dao Wang, Sajjad Ur Rehman

2023-12-06 Paper

DOI: 10.1039/D3CP04883G

Energy transfer from two luteins to chlorophylls in light-harvesting complex II study by using exciton models with phase correction

Jiarui Li, Tao Zeng, Zexing Qu, Yu Zhai, Hui Li

2023-12-04 Paper

DOI: 10.1039/D3CP05278H

Effect of a single methyl substituent on the electronic structure of cobaltocene studied by computationally assisted MATI spectroscopy

Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng

2023-12-05 Paper

DOI: 10.1039/D3CP05120J

X-ray induced ultrafast charge transfer in thiophene-based conjugated polymers controlled by core-hole clock spectroscopy

Nicolas Velasquez, Fernanda B. Nunes, Jessica B. Martins, Denis Céolin, Laure Fillaud, Ralph Püttner, Maria Novella Piancastelli, Michael Odelius, Marcella Iannuzzi

2023-12-15 Paper

DOI: 10.1039/D3CP04303G

Unravelling the band splitting origin in bulk and 2D distorted α-CsPbI3 perovskite

Safieh Nazari, Fatemeh Mohammad Dezashibi, Nadia Babaei Bidmeshki

2023-12-05 Paper

DOI: 10.1039/D3CP04558G

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.