Negative isotope effect for charge transport in acenes and derivatives – a theoretical conclusion

Literature Information

Publication Date 2014-12-04
DOI 10.1039/C4CP04826A
Impact Factor 3.676
Authors

Yuqian Jiang, Qian Peng, Hua Geng, He Ma, Zhigang Shuai


View Original

Abstract

The isotope effect (IE) on charge transport in polyacenes was proposed in 1970 to judge the transport mechanism. However, there had not been a definitive answer for more than 40 years as to whether such an IE is positive or negative, both theoretically and experimentally, because either theory was too approximate or the experimental estimate was too rough to make a judgment. Employing the quantum nuclear tunneling model for organic semiconductors, we investigate the IE on both hole and electron transport for acenes and their derivatives. We show that both 13C-substitution and deuteration lead to a negative IE. By introducing phenyl, chlorine, or alkyl side-chains into acenes, the IE becomes more remarkable, especially for hole transport. The vibrational relaxation processes involving in-plane bending of ring or alkyl side-chain motions are found to be responsible for the IE.

Related Literature

Contents list

Front/Back Matter

DOI: 10.1039/C7CP90036H

Nonadiabatic Renner–Teller quantum dynamics of OH(X2Π) + H+ reactive collisions

Pablo Gamallo, Sinan Akpinar, Paolo Defazio, Carlo Petrongolo

2017-01-09 Paper

DOI: 10.1039/C6CP07756K

Collective proton transfer in ordinary ice: local environments, temperature dependence and deuteration effects

Christof Drechsel-Grau, Dominik Marx

2016-11-07 Perspective

DOI: 10.1039/C6CP05679B

Molecular aggregation of naphthalimide organic semiconductors assisted by amphiphilic and lipophilic interactions: a joint theoretical and experimental study

I. Arrechea-Marcos, M. J. Mancheño, M. C. Ruiz Delgado, M. M. Ramos, J. A. Quintana, J. M. Villalvilla, M. A. Díaz-García, J. T. López Navarrete, R. Ponce Ortiz, J. L. Segura

2017-02-03 Paper

DOI: 10.1039/C6CP06819G

Sizable dynamics in small pores: CO2 location and motion in the α-Mg formate metal–organic framework

Yuanjun Lu, Bryan E. G. Lucier, Yue Zhang, Anmin Zheng, Yining Huang

2017-01-27 Paper

DOI: 10.1039/C7CP00199A

Ligand non-innocence and strong correlation in manganese superoxide dismutase mimics

Alexandra R. McIsaac, David A. Mazziotti

2017-01-26 Paper

DOI: 10.1039/C6CP07563K

Effect of Ag and Pd promotion on CH4 selectivity in Fe(100) Fischer–Tröpsch catalysis

Jennifer Wilcox, David W. Ball

2017-01-23 Paper

DOI: 10.1039/C6CP07116C

Room-temperature ferromagnetism in the two-dimensional layered Cu2MoS4 nanosheets

Ke Zhang, Rashid Khan, Hongyan Guo, Irfan Ali, Xiuling Li, Yunxiang Lin, Haiping Chen, Wensheng Yan, Xiaojun Wu, Li Song

2016-12-12 Communication

DOI: 10.1039/C6CP07270D

Inside back cover

Cover

DOI: 10.1039/C7CP90041D

You might also like

Compound Q&A

What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?

When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...

79206-94-34-(2-Furylmethyl)thi...
Compound Q&A

What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?

When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...

71320-77-94-Chloro-N-[2-(4-mor...
Compound Q&A

How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?

Waste containing this compound (CAS: 62921-74-8) should be handled according to ...

62921-74-82-[2-(2-Methoxyethox...
Compound Q&A

How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?

Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...

40056-18-6(S)-Methyl 2-amino-3...
166882-70-85-({4-[(2S,4R)-4-Hyd...
Compound Q&A

Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?

There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...

7312-27-8(2E)-3-(3,4-Dichloro...
Compound Q&A

How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?

Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...

925437-84-9Ethyl 6-(2-nitrophen...
Compound Q&A

How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?

Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...

18453-07-12-(1,3-Thiazol-2-yl)...
Compound Q&A

How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?

Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...

103440-54-6Methyl 5-iodo-2-meth...
Compound Q&A

How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?

5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...

1427399-34-55-Chloro[1,2,4]triaz...

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.