Sp2- and sp3–C⋯O tetrel bonds in the 3-oxetanone homodimer

Literature Information

Publication Date 2022-03-22
DOI 10.1039/D2CP00703G
Impact Factor 3.676
Authors

Hao Wang, Yang Zheng, Xinyue Zhang, Xuefang Xu


View Original

Abstract

The structures and non-covalent interactions at play in the 3-oxetanone homodimer have been investigated using a pulsed jet Fourier transform microwave spectrometer supplemented with quantum chemical calculations. Two isomers were identified in the pulsed jet. With the analyses of non-covalent intermolecular interactions including the quantum theory of atoms, Johnson's non-covalent interactions and natural bond orbital, the observed global minimum is stabilized by a combination of one sp2–C⋯O tetrel bond and a network of multiple C–H⋯O weak hydrogen bonds. The second isomer is characterized by carbonyl–carbonyl interactions, with the formation of one sp2- and one sp3–C⋯O tetrel bond. The conformational population of the two observed isomers in the supersonic expansion was estimated to be NCE1/NCC1 ≈ 7/5.

Related Literature

Chemical imaging of live fibroblasts by SERS effective nanofilm

D. Radziuk, R. Schuetz, A. Masic, H. Moehwald

2014-10-07 Paper

DOI: 10.1039/C4CP04034A

Electrochemistry and structure of the cobalt-free Li1+xMO2 (M = Li, Ni, Mn, Fe) composite cathode

Sujith Kalluri, Vanessa K. Peterson, Shi Xue Dou, Zaiping Guo

2014-10-16 Paper

DOI: 10.1039/C4CP02864C

Cu(i)-based delafossite compounds as photocathodes in p-type dye-sensitized solar cells

Mingzhe Yu, Thomas I. Draskovic, Yiying Wu

2014-01-07 Perspective

DOI: 10.1039/C3CP55457K

Plasmon spectroscopy of small indium–silver clusters: monitoring the indium shell oxidation

Emmanuel Cottancin, Cyril Langlois, Jean Lermé, Michel Broyer, Marie-Ange Lebeault, Michel Pellarin

2014-01-30 Paper

DOI: 10.1039/C3CP55135K

“Ionic liquids-in-salt” – a promising electrolyte concept for high-temperature lithium batteries?

Maciej J. Marczewski, Bernhard Stanje, Martin Wilkening

2014-04-28 Paper

DOI: 10.1039/C4CP01133C

A combined computational and experimental study of the [Co(bpy)3]2+/3+ complexes as one-electron outer-sphere redox couples in dye-sensitized solar cell electrolyte media

Narges Yaghoobi Nia, Pooria Farahani, Hassan Sabzyan, Mahmoud Zendehdel, Mohsen Oftadeh

2014-04-16 Paper

DOI: 10.1039/C3CP55034F

A Co(ii)–Ru(ii) dyad relevant to light-driven water oxidation catalysis

Alejandro Montellano López, Mirco Natali, Erica Pizzolato, Claudio Chiorboli, Marcella Bonchio, Andrea Sartorel, Franco Scandola

2014-03-12 Paper

DOI: 10.1039/C3CP55369H

Front cover

Cover

DOI: 10.1039/C4CP90153C

Effect of electrolyte constituents on the motion of ionic species and recombination kinetics in dye-sensitized solar cells

Shota Kuwahara, Soichiro Taya, Taro Toyoda, Kenji Katayama

2013-12-19 Paper

DOI: 10.1039/C3CP53964D

You might also like

Compound Q&A

What precautions should be taken when handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2)?

When handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2), it is importan...

16712-20-2Lithium chloride hyd...
Compound Q&A

Is 4-(4H-1,2,4-Triazol-4-yl)piperidine (CAS: 690261-92-8) safe?

4-(4H-1,2,4-Triazol-4-yl)piperidine is generally considered safe for use in phar...

690261-92-84-(4H-1,2,4-Triazol-...
Compound Q&A

How should waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) be handled?

Waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) should be collecte...

16733-85-01,3-Thiazole-2-carbo...
Compound Q&A

What regulatory guidelines apply to 5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3)?

5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3) is subject to regulat...

934175-58-35-(Difluoromethyl)-2...
Compound Q&A

How is Methyl 3-acetamido-2-thiophenecarboxylate (CAS: 22288-79-5) typically synthesized?

Methyl 3-acetamido-2-thiophenecarboxylate can be synthesized by the reaction of ...

22288-79-5Methyl 3-acetamido-2...
Compound Q&A

What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?

4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...

34846-65-64-Isoquinolinecarbon...
Compound Q&A

How should Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) be stored?

Store Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) in a cool, dry p...

877309-59-6Methyl 1H-1,2,3-tria...
Compound Q&A

What regulatory guidelines apply to 6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8)?

6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8) is subject to the...

1160791-13-86-Bromo[1,3]thiazolo...
Compound Q&A

Is (2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) safe?

(2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) ...

23651-95-8(2S,3S)-2-Ammonio-3-...
Compound Q&A

What are the physical and chemical properties of 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one (CAS: 1293987-84-4)?

7-Bromo-3-methyl-3,4-dihydroquinazolin-4-one is a solid with a crystalline form....

1293987-84-47-bromo-3-methyl-3,4...

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 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.