Structure and stability of fluoronitrile oxide, FCNO: A quantum-chemical study

Literature Information

Publication Date 2002-08-02
DOI 10.1039/B204456K
Impact Factor 3.676
Authors

Tibor Pasinszki, Nicholas P. C. Westwood


View Original

Abstract

The equilibrium geometry, stability, and dimerization of the hitherto unknown fluoronitrile oxide, FCNO, are investigated by various ab initio and density functional methods. The equilibrium geometries are obtained from calculations at the B3LYP, MPn(n = 2–4), QCISD, QCISD(T), CCSD, and CCSD(T) levels with basis sets ranging from 6–31G* up to cc-pVTZ. Calculations were also performed at selected levels using larger, cc-pVQZ (B3LYP and MP2) and cc-pV5Z (B3LYP), basis sets. Potential loss processes for FCNO involving either unimolecular isomerization, or dimerization to a five-membered furoxan ring are investigated at the B3LYP/6-311G(2d) level. FCNO is demonstrated to be a feasible synthetic target in the dilute gas phase or matrix.

Related Literature

Large macroscopic size changes in chemomechanical polymers with binding sites for metal ions

Hans-Jörg Schneider, Tianjun Liu

2003-11-13 Communication

DOI: 10.1039/B310939A

Metal organic chemical vapour deposition (MOCVD) of bone mineral like carbonated hydroxyapatite coatings

J. A. Darr, Z. X. Guo, V. Raman, M. Bououdina, I. U. Rehman

2004-02-13 Communication

DOI: 10.1039/B312855P

First three examples of taxane-derived di-propellanes in Taxus canadensis needles

Qing Wen Shi, Françoise Sauriol, Alain Lesimple, Lolita O. Zamir

2004-02-04 Communication

DOI: 10.1039/B316051C

Mesocellular polymer foams with unprecedented uniform large mesopores and high surface areas

Jinwoo Lee, Jaeyun Kim, Sang-Wook Kim, Chae-Ho Shin, Taeghwan Hyeon

2004-02-06 Communication

DOI: 10.1039/B310713B

Generation of strong, homochiral bases by electrochemical reduction of phenazine derivatives

A. Mateo Alonso, Roberto Horcajada, Helen J. Groombridge, Reshma Mandalia, Majid Motevalli, James H. P. Utley, Peter B. Wyatt

2004-01-20 Communication

DOI: 10.1039/B313995F

Confined organization of Au nanocrystals in glycolipidnanotube hollow cylinders

Bo Yang, Shoko Kamiya, Kaname Yoshida

2004-02-09 Communication

DOI: 10.1039/B313100A

Utilisation of [11C]-labelled boron carbonyl complexes in palladium carbonylation reaction

Hélène Audrain, Laurent Martarello, Antony Gee, Dirk Bender

2004-01-29 Communication

DOI: 10.1039/B314982J

Mesoporous silica with Ia3d cubic structure and good thermal stability

Jiebin Pang, J. Eric Hampsey, Qingyuan Hu, Zhiwang Wu, Vijay T. John, Yunfeng Lu

2004-02-12 Communication

DOI: 10.1039/B316501A

Excavations in molecular crystals

Erwan Le Fur, Eric Demers, Thierry Maris, James D. Wuest

2003-11-06 Communication

DOI: 10.1039/B308355A

You might also like

Compound Q&A

How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?

Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...

88634-80-42-Ethyl-4-Methyl-1H-...
Compound Q&A

What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?

Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...

1385031-14-0Triethoxy(octyl)sila...
Compound Q&A

Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?

Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...

864724-64-13-iodo-7-nitro-1H-in...
Compound Q&A

Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?

Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...

266317-71-9Benzene, bis[(trimet...
Compound Q&A

Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?

Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...

1452-17-1Isothiazole-3-carbon...
Compound Q&A

Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?

(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...

873-63-2(3-Chlorophenyl)meth...
Compound Q&A

How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?

(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...

959583-98-3(2S,3S)-2-Hydroxy-3-...
Compound Q&A

What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?

Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...

788081-99-2Methyl 2-(bromomethy...
Compound Q&A

What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?

6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...

904805-36-36,8-Dibromoimidazo[1...
Compound Q&A

Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?

3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...

573675-27-13-Amino-5-bromo-2-py...

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.