Structural and bonding properties of Cu3O3− and Cu3O4− clusters: anion photoelectron spectroscopy and density functional calculations

Literature Information

Publication Date 2018-07-23
DOI 10.1039/C8CP03302A
Impact Factor 3.676
Authors

Xi-Ling Xu, Bin Yang, Zhi-You Wei, Guo-Jin Cao, Hong-Guang Xu


View Original

Abstract

The structural and electronic properties of Cu3O3− and Cu3O4− were investigated using mass-selected anion photoelectron spectroscopy in combination with density functional theoretical calculations. The vertical detachment energies of Cu3O3− and Cu3O4− were measured to be 3.48 ± 0.08 and 3.54 ± 0.08 eV, respectively. Their geometrical structures were determined by comparison of the theoretical calculations with the experimental results. The most stable structure of Cu3O3− can be characterized as a C3v symmetric six-membered ring structure with alternating Cu–O bonds, in which the plane of the three O atoms is slightly above that of the three Cu atoms. The most stable structure of Cu3O4− can be viewed as a Cs symmetric seven-membered ring with a peroxo unit. The bond order and molecular orbital analyses indicate that the Cu–Cu interactions in Cu3O3− and Cu3O4− are weak. The calculated NICS(0) and NICS(1) values of Cu3O3− are −25.0 ppm and −19.2 ppm, respectively, and those of Cu3O4− are −18.6 ppm and −10.5 ppm, respectively, indicating that they both are significantly aromatic.

Related Literature

Self-powered triboelectric wearable biosensor using Scotch tape

Yu Lei, Ryan T. Conners, Gang Wang

2023-10-18 Paper

DOI: 10.1039/D3TB01481A

Theoretical study on the adsorption of sulforaphane on B12N12-related nanocages based on density functional theory

ShiQuan Wu, Li Li, QiQi Liang, HuaXu Gao, TianYu Tang, YanLin Tang

2023-11-03 Paper

DOI: 10.1039/D3NJ02866F

Manganese(ii) complexes of hexaazatrinaphthylene and hexaazatrianthracene: synthesis, structure and properties

Maxim V. Mikhailenko, Vladislav V. Ivanov, Maxim A. Faraonov, Aleksey V. Kuzmin, Salavat S. Khasanov, Akihiro Otsuka, Hideki Yamochi, Hiroshi Kitagawa, Dmitri V. Konarev

2023-11-14 Paper

DOI: 10.1039/D3NJ04615J

A facile synthesis of a MoS2/soluble g-C3N4/CdS ternary composite for high efficiency photocatalytic hydrogen production

Wen-Li Zhang, Min-Cai Yin, Yao-Ting Fan

2023-11-14 Paper

DOI: 10.1039/D3NJ03888B

Screening and investigation of a short antimicrobial peptide: AVGAV

Yang Cao, Linlin Kang, Yumei Wang, Zekai Ren, Han Wu, Xin Liu

2023-10-26 Paper

DOI: 10.1039/D3TB01672B

Interaction of phytate with cyclic polyamines

Julia Torres, Nicolás Veiga, Matteo Savastano, Carlos Kremer, Antonio Bianchi

2023-11-24 Paper

DOI: 10.1039/D3NJ04652D

A corrosion-engineered transition metal multi-anionic interface for efficient electrocatalysis toward overall water splitting

Qiaolin Guo, Xiang Liu, Changwang Ke, Xiaofei Yang

2023-11-15 Paper

DOI: 10.1039/D3NJ04235A

Hydroxyapatite nanoparticle-modified porous bone grafts with improved cell attachment

Prachi Dhavalikar, Dana Jenkins, Natalie Rosen, Aparajith Kannapiran, Karim Salhadar, Orren Shachaf, Michael Silverstein, Elizabeth Cosgriff-Hernández

2023-10-19 Paper

DOI: 10.1039/D3TB01839C

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.