MRCI investigation of Ni2O2 and Ni2O2+

Literature Information

Publication Date 2009-02-10
DOI 10.1039/B819433E
Impact Factor 3.676
Authors

Olaf Hübner, Hans-Jörg Himmel


View Original

Abstract

The geometrical and electronic structures of rhombic Ni2O2 and Ni2O2+ are investigated by multireference configuration interaction (MRCI) calculations using natural atomic orbital basis sets. The ground term of Ni2O2 is a 1Ag term with a Ni–O distance of 178.9 pm and a Ni–O–Ni angle of 79.6°. At energies below 1 eV there are at least 21 further terms of singlet, triplet, and quintet multiplicity. The lowest-lying term of Ni2O2+ is a 2B1 term with a distorted C2v symmetric structure with two non-equivalent Ni centres and Ni–O distances of 170.6 and 182.6 pm. A 4B2 term is found at an energy higher by only 0.02 eV. At energies below 0.6 eV there are at least 6 further terms of doublet and quartet multiplicity. The lowest-lying sextet terms appear at about 0.6 eV. The calculated Ni–O–Ni angle of Ni2O2 is in very close agreement with the value derived from IR spectra. The fact of a doublet ground state of Ni2O2+ does not support the assumption that spin restrictions are the reason for the absence of any observable reaction of Ni2O2+ with H2 and CH4.

Related Literature

Photoredox radical cyclization reaction of o-vinylaryl isocyanides with acyl chlorides to access 2,4-disubstituted quinolines

Peng-Fei Huang, Jia-Le Fu, Jia-Jing Huang, Bi-Quan Xiong, Ke-Wen Tang, Yu Liu

2023-12-18 Paper

DOI: 10.1039/D3OB01915B

Electrochemical oxidative dehydrogenative annulation of 1-(2-aminophenyl)pyrroles with cleavage of ethers to synthesize pyrrolo[1,2-a]quinoxaline derivatives

Fengkai Sun, Man Miao, Wenxue Li, Xiao-Bing Lan, Jian-Qiang Yu, Zhenyu An

2023-12-07 Communication

DOI: 10.1039/D3OB01867A

Metal-free synthesis of functionalized tacrine derivatives and their evaluation for acetyl/butyrylcholinesterase and α-glucosidase inhibition‡

Thangellapally Shirisha, Subir Majhi, Kalivarathan Divakar, Dhurke Kashinath

2023-12-18 Paper

DOI: 10.1039/D3OB01760E

Oligourea helix bundle binds detergents with diverse polar head groups

Jérémie Buratto, Arup Roy, Morgane Pasco, Karolina Pulka-Ziach, Gavin W. Collie, Gilles Guichard

2023-12-18 Communication

DOI: 10.1039/D3OB01873C

Visible light-mediated synthesis of quinazolinones from benzyl bromides and 2-aminobenzamides without using any photocatalyst or additive

Sheng Huang, Liang Jin, Yufeng Liu, Guoping Yang, Aixin Wang, Zhanggao Le, Guofang Jiang, Zongbo Xie

2023-12-20 Paper

DOI: 10.1039/D3OB01491F

Front cover

2024-01-03 Cover

DOI: 10.1039/D4OB90004A

Heterogeneously catalyzed decarbonylation of thioesters by supported Ni, Pd, or Rh nanoparticle catalysts

Takehiro Matsuyama, Kazuya Yamaguchi

2023-12-15 Paper

DOI: 10.1039/D3OB01897K

Recent developments in the total synthesis of natural products using the Ugi multicomponent reactions as the key strategy

Enrique L. Larghi, Andrea B. J. Bracca, Sebastián O. Simonetti, Teodoro S. Kaufman

2023-12-11 Review Article

DOI: 10.1039/D3OB01837G

Photo-induced radical transformations of tosyl cyanide

Ya Liu, Rui Li, Bing Yu

2023-11-29 Review Article

DOI: 10.1039/D3OB01771K

You might also like

Compound Q&A

What regulatory guidelines apply to 4-Amino-3-bromophenol (CAS: 74440-80-5)?

4-Amino-3-bromophenol (CAS: 74440-80-5) falls under the classification of a haza...

74440-80-54-Amino-3-bromopheno...
Compound Q&A

How should (17beta)-3-Oxoestr-4-en-17-yl acetate (CAS: 1425-10-1) be stored?

(17beta)-3-Oxoestr-4-en-17-yl acetate should be stored in a cool, dry place away...

1425-10-1(17beta)-3-Oxoestr-4...
Compound Q&A

What are the physical and chemical properties of 2-[(2,2-Diethoxyethyl)disulfanyl]-1,1-diethoxyethane (CAS: 76505-71-0)?

2-[(2,2-Diethoxyethyl)disulfanyl]-1,1-diethoxyethane (CAS: 76505-71-0) is a colo...

76505-71-02-[(2,2-Diethoxyethy...
Compound Q&A

What is the market or research trend for 1-(β-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine?

The market and research for 1-(β-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-ami...

6736-58-91-(beta-D-Ribofurano...
Compound Q&A

How should waste containing Conjugated Estrogen (CAS: 12126-59-9) be handled?

Waste containing Conjugated Estrogen (CAS: 12126-59-9) should be collected and d...

12126-59-9Conjugated Estrogen
Compound Q&A

What is the market or research trend for Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate?

The market for Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate (CAS...

88738-78-7Bis(2,2,2-trifluoroe...
Compound Q&A

Are there alternatives to 3,4'-Di-O-methylellagic acid (CAS: 57499-59-9) in synthesis?

There are several alternatives to 3,4'-Di-O-methylellagic acid (CAS: 57499-59-9)...

57499-59-93,4'-Di-O-methylella...
Compound Q&A

What regulatory guidelines apply to 2-Chloro-N,N-dimethylpyridin-4-amine (CAS: 59047-70-0)?

2-Chloro-N,N-dimethylpyridin-4-amine (CAS: 59047-70-0) is regulated under the Gl...

59047-70-02-Chloro-N,N-dimethy...
Compound Q&A

What is cerium(3+);oxygen(2-);vanadium(5+) (CAS: 13597-19-8)?

Cerium(3+);oxygen(2-);vanadium(5+) (CAS: 13597-19-8) is a complex inorganic comp...

13597-19-8cerium(3+);oxygen(2-...
Compound Q&A

Is 7-Chloro-1-iodoisoquinoline (CAS: 1203579-27-4) safe?

7-Chloro-1-iodoisoquinoline (CAS: 1203579-27-4) is generally considered safe whe...

1203579-27-47-Chloro-1-iodoisoqu...

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.