When is the Bell–Evans–Polanyi principle fulfilled in Diels–Alder reactions of fullerenes?

Literature Information

Publication Date 2020-03-27
DOI 10.1039/C9CP06977A
Impact Factor 3.676
Authors

Paula Pla, Yang Wang


View Original

Abstract

We present a theoretical study on the thermodynamic and kinetic reactivity of Diels–Alder cycloadditions to several empty fullerenes in order to investigate the relationship between reaction energies and energy barriers. The results show that fullerenes with large HOMO–LUMO gaps present good correlation coefficients. In all other cases, two factors are responsible for the lack of correlation. First, the formation of unexpected adducts which are not the ones resulting from a [4+2] addition and second the change in the electronic structure of some adducts due to the mixing of the ground state with excited states close in energy.

Related Literature

Tailored high performance shape memory epoxy–silica nanocomposites. Structure design

S. Ponyrko, L. Matějka

2015-11-20 Paper

DOI: 10.1039/C5PY01450F

UV-Vis/FT-NIR in situ monitoring of visible-light induced polymerization of PEGDA hydrogels initiated by eosin/triethanolamine/O2

Kaja Kaastrup, Chen Wang, Christopher N. Bowman

2015-11-13 Paper

DOI: 10.1039/C5PY01528F

Robust carboxylated polymer pores from a cyclic peptide template

Mahesh Potnuru, Nandita Madhavan

2015-10-21 Communication

DOI: 10.1039/C5PY01313E

Far beyond primary poly(vinylamine)s through free radical copolymerization and amide hydrolysis

Philippe Guégan, Christine Jérôme, Jutta Rieger, Antoine Debuigne

2015-10-06 Paper

DOI: 10.1039/C5PY01325A

Reductant-triggered rapid self-gelation and biological functionalization of hydrogels

Dawei Chen, Dongxia Wu, Guochen Cheng, Hanying Zhao

2015-10-05 Paper

DOI: 10.1039/C5PY01299F

Controlled radical polymerization and in-depth mass-spectrometric characterization of poly(ionic liquid)s and their photopatterning on surfaces

Birgit Huber, Vanessa Trouillet, Steffen M. Weidner, Leonie Barner, Peter W. Roesky, Jiayin Yuan

2015-10-26 Paper

DOI: 10.1039/C5PY01320H

Synthesis of photoresponsive polymeric propesticide micelles based on PEG for the controlled release of a herbicide

Kaikai Ding, Liyan Shi, Ling Zhang, Tian Zeng, Yihua Yin, Ying Yi

2015-12-03 Paper

DOI: 10.1039/C5PY01690H

Anion exchange membranes by bromination of tetramethylbiphenol-based poly(sulfone)s

Liang Zhu, Brian L. Chaloux, Michael A. Hickner

2017-03-01 Paper

DOI: 10.1039/C7PY00026J

You might also like

Compound Q&A

What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?

4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...

333338-18-44-Nitrophenyl phosph...
Compound Q&A

What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?

2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...

1060816-01-42-(Trifluoromethyl)-...
Compound Q&A

How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?

2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...

137045-30-82-Fluoro-4-biphenylc...
Compound Q&A

What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?

Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...

61549-70-0Prednisolone-21-Carb...
Compound Q&A

How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?

4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...

3614-72-04-(Hydrazinomethyl)-...
Compound Q&A

What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?

4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...

92534-70-84-Amino-1-methyl-1H-...
Compound Q&A

What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?

Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...

77012-31-8Dehydropachymic acid
Compound Q&A

What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?

The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...

898561-66-56-[(2,2-Dimethylprop...
Compound Q&A

How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?

1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...

57709-62-31,10-Phenanthroline-...
Compound Q&A

How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?

5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...

113952-21-95-Carbamoyl-11-oxo-1...

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.