Matrix isolation studies and DFT calculations on molecular alkali metal bromates

Literature Information

Publication Date 2008-11-11
DOI 10.1039/B813021C
Impact Factor 3.676
Authors

J. Steven Ogden, John T. Graham, Jon T. Joy, Francesco Ferrante


View Original

Abstract

DFT and MP2 calculations have been carried out on a series of molecular alkali metal bromates MBrO3 (M = Na, K, Rb, Cs), and the results compared with matrix isolation IR studies on the vaporisation of the solid salts. For M = Na, K or Rb, no ternary molecular species were detected in the low temperature matrix, but vaporisation of solid caesium bromate at 730 K resulted in the formation of molecular CsBrO3, which was identified as having a C3v structure involving tridentate coordination. Additionally, the DFT and MP2 calculations provide estimates of the molecular parameters for all four MBrO3 species, and for the related MXO3 species CsClO3 and CsIO3. The proven stability of MBrO3 molecules may have a bearing on the atmospheric chemistry of bromine oxo-species.

Related Literature

Reactive polymeric micelles with disulfide groups in the coronae

Lichao Sun, Jinchuan Liu, Hanying Zhao

2014-07-29 Paper

DOI: 10.1039/C4PY00938J

Glycopeptides derived from glucosaminic acid

Ester Abtew, Abraham J. Domb, Arijit Basu

2016-06-07 Communication

DOI: 10.1039/C6PY00858E

Contents list

Front/Back Matter

DOI: 10.1039/C6PY90106A

A two-dimensional conjugated polymer framework with fully sp2-bonded carbon skeleton

Xiaodong Zhuang, Wuxue Zhao, Fan Zhang, Yu Cao, Feng Liu, Shuai Bi

2016-05-09 Paper

DOI: 10.1039/C6PY00561F

Back cover

Cover

DOI: 10.1039/C4PY90067G

Synthesis of multi-hollow clay-armored latexes by surfactant-free emulsion polymerization of styrene mediated by poly(ethylene oxide)-based macroRAFT/Laponite complexes

Thaissa de Camargo Chaparro, Franck D'Agosto, Muriel Lansalot, Amilton Martins Dos Santos, Elodie Bourgeat-Lami

2014-07-16 Paper

DOI: 10.1039/C4PY00362D

The emergence of oxime click chemistry and its utility in polymer science

Joe Collins, Zeyun Xiao, Markus Müllner, Luke A. Connal

2016-05-23 Review Article

DOI: 10.1039/C6PY00635C

A base–conjugate-acid pair for living/controlled ring-opening polymerization of trimethylene carbonate through hydrogen-bonding bifunctional synergistic catalysis

Xin Wang, Saide Cui, Zhenjiang Li, Suli Kan, Qiguo Zhang, Chengxu Zhao, Hao Wu, Jingjing Liu, Wenzhuo Wu, Kai Guo

2014-06-27 Paper

DOI: 10.1039/C4PY00773E

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

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.