The gas-phase structure of dimethyl peroxide

Literature Information

Publication Date 2017-07-25
DOI 10.1039/C7CP03134C
Impact Factor 3.676
Authors

Olfa Ferchichi, Najoua Derbel, Nejm-Eddine Jaidane, Thibaud Cours, Alexander Alijah


View Original

Abstract

There has been a disagreement amongst experimentalists and between experimentalists and theoreticians as to the gas-phase structure of dimethyl peroxide. We have investigated this problem with high-level CCSD(T)-F12 and MRCI procedures. There can be no doubt anymore that, at the minimum of the potential energy surface, the COOC fragment has a trans-structure. The dynamical structure of the molecule can, however, be different and be explained by the very slow torsional motion. We have analysed the dynamical structure using numerical wavefunctions of the torsional motion and a fully optimized potential curve of MP2/aug-cc-pVTZ quality. Computational and all experimental results are shown to be in complete agreement. The problem that has persisted for more than thirty years, highlighted in a recent review article by Oberhammer titled “Gas phase structures of peroxides: experiments and computational problems”, has been resolved.

Related Literature

Synthesis and immunological studies of group A Streptococcus cell-wall oligosaccharide–streptococcal C5a peptidase conjugates as bivalent vaccines

Yisheng Zhao, Subo Wang, Guirong Wang, Hui Li, Zhongwu Guo, Guofeng Gu

2019-09-10 Research Article

DOI: 10.1039/C9QO00651F

Mechanistic insights for the transprotection of tertiary amines with Boc2O via charged carbamates: access to both enantiomers of 2-azanorbornane-3-exo-carboxylic acids

Ivo E. Sampaio-Dias, Sara C. Silva-Reis, Luís Pinto da Silva, Xerardo García-Mera, Miguel A. Maestro, José E. Rodríguez-Borges

2019-08-29 Research Article

DOI: 10.1039/C9QO00957D

Visible-light promoted sulfonamidation of enol acetates to α-amino ketones based on redox-neutral photocatalysis

Lin Wang, Pi Cheng, Xinhao Wang, Wei Wang, Jianguo Zeng, Yun Liang, Oliver Reiser

2019-10-02 Research Article

DOI: 10.1039/C9QO01119F

Clavipines A–C, antiproliferative meroterpenoids with a fused azepine skeleton from the basidiomycete Clitocybe clavipes

Zhaocui Sun, Nailiang Zhu, Man Zhou, Xiaowei Huo, Haifeng Wu, Yu Tian, Junshan Yang, Guoxu Ma, Yan-Long Yang, Xudong Xu

2019-09-30 Research Article

DOI: 10.1039/C9QO01005J

Nitrogenous cyclonerane sesquiterpenes from an algicolous strain of Trichoderma asperellum

Feng-Ping Miao, Xiu-Li Yin, Nai-Yun Ji

2019-09-30 Research Article

DOI: 10.1039/C9QO00942F

Solvent-controlled chemoselective N-dealkylation-N-nitrosation or C-nitration of N-alkyl anilines with tert-butyl nitrite

Qaiser Mahmood, Guangqiang Xu, Qinggang Wang

2019-08-21 Research Article

DOI: 10.1039/C9QO00965E

Back cover

Cover

DOI: 10.1039/C9QO90099C

Enantioselective rearrangement of indolyl carbonates catalyzed by chiral DMAP-N-oxides

Meng Shan, Tao Liang, Ye-Fei Zhang, Ming-Sheng Xie, Gui-Rong Qu, Hai-Ming Guo

2019-10-12 Research Article

DOI: 10.1039/C9QO01146C

You might also like

Compound Q&A

Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?

6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...

887982-40-36-(3-Fluorophenyl)pi...
Compound Q&A

What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?

(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...

2799-21-5(3R)-3-Pyrrolidinol
Compound Q&A

What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?

When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...

59779-75-8(4R,5R)-4,5-Diethoxy...
Compound Q&A

How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?

1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...

90734-71-71-(6-Chloroimidazo[1...
Compound Q&A

What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?

The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...

39180-83-1N-Ethyl-3,4-dimethyl...
Compound Q&A

What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?

Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...

1019008-21-9Tert-butyl 3-(pyrrol...
Compound Q&A

What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?

1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...

1228956-93-11-Bromo-3-chloro-2,4...
Compound Q&A

Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?

The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...

1368622-07-48-Bromo-2-methyl-3,4...
Compound Q&A

Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?

Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...

22785-43-9Benzyl [(3S)-2,6-dio...
Compound Q&A

How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?

1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...

928657-21-01-{[4-(4,4,5,5-Tetra...

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.