First-principles study of carbon nanothreads derived from five-membered heterocyclic rings: thiophene, furan and pyrrole

Literature Information

Publication Date 2020-12-24
DOI 10.1039/D0CP05847E
Impact Factor 3.676
Authors

Pedro G. Demingos, André R. Muniz


View Original

Abstract

Carbon nanothreads are one-dimensional materials obtained by controlled compression of aromatic molecules. Benzene and other six-membered ring molecules are normally used as precursors, but recent experiments have shown that carbon nanothreads can also be synthesized from five-membered ring heterocyclic compounds such as thiophene and furan, with an improved control of the structure of the final material and potentially easier scalability. In this work we use Density Functional Theory calculations to unveil the structural, electronic and mechanical properties of carbon nanothreads derived not only from thiophene and furan, but also from pyrrole, aiming to encourage experimental efforts towards the synthesis of equivalent 1D materials. Our results show that these new structures are remarkably stable when compared to similar nanothreads derived from benzene and pyridine. The presence of heteroatoms may lead to significant variations on the electronic band gap of these materials compared to conventional nanothreads, without compromising their mechanical properties. These findings suggest that nanothreads derived from five-membered rings are suitable for the same applications proposed for conventional NTs and potential candidates for new ones.

Related Literature

An unprecedented heterotrimetallic Fe/Cu/Co core for mild and highly efficient catalytic oxidation of cycloalkanes by hydrogen peroxide

Dmytro S. Nesterov, Volodymyr N. Kokozay, Viktoriya V. Dyakonenko, Oleg V. Shishkin, Julia Jezierska, Andrew Ozarowski, Alexander M. Kirillov, Maximilian N. Kopylovich, Armando J. L. Pombeiro

2006-09-22 Communication

DOI: 10.1039/B608790F

Supramolecular single-walled carbon nanotubes (SWCNTs) network polymer made by hybrids of SWCNTs and water-soluble calix[8]arenes

Tomoki Ogoshi, Tada-aki Yamagishi, Yoshiaki Nakamoto

2007-09-13 Communication

DOI: 10.1039/B711800G

Development of a pharmaceutical cocrystal of a monophosphate salt with phosphoric acid

Alex M. Chen, Martha E. Ellison, Andrey Peresypkin, Robert M. Wenslow, Narayan Variankaval, Cecile G. Savarin, Theresa K. Natishan, David J. Mathre, Peter G. Dormer, Danielle H. Euler, Richard G. Ball, Zhixiong Ye, Yaling Wang, Ivan Santos

2006-11-01 Communication

DOI: 10.1039/B612353H

Superparamagnetic γ-Fe2O3 nanoparticles with tailored functionality for protein separation

Mohammed Ibrahim Shukoor, Filipe Natalio, Muhammad Nawaz Tahir, Vadim Ksenofontov, Helen Annal Therese, Patrick Theato, Heinz C. Schröder, Werner E. G. Müller, Wolfgang Tremel

2007-08-28 Communication

DOI: 10.1039/B707978H

Immunoasssay based on the antibody-conjugated PAMAM-dendrimer–gold quantum dot complex

Robert C. Triulzi, Miodrag Micic, Silvia Giordani, Michael Serry, Wen-An Chiou, Roger M. Leblanc

2006-11-21 Communication

DOI: 10.1039/B611278A

Enhancing the reactivity of 1,2,3-triazoles in “click” macrocycles by face-to-face dibenzylammonium ion binding

Yi Liu, Xiyun Zhang, Liana M. Klivansky

2007-10-23 Communication

DOI: 10.1039/B711505A

Metal–organic frameworks exhibiting strong anion–π interactions

Il'ya A. Gural'skiy, Pavlo V. Solntsev, Harald Krautscheid, Konstantin V. Domasevitch

2006-11-03 Communication

DOI: 10.1039/B612660J

Reversible photochromism of a ferrocenylazobenzene monolayer controllable by a single green light source

Kosuke Namiki, Aiko Sakamoto, Masaki Murata, Shoko Kume, Hiroshi Nishihara

2007-10-16 Communication

DOI: 10.1039/B713107K

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

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.