Density functional studies on HO+BrO and HO2+Br reactions

Literature Information

Publication Date
DOI 10.1039/A904093E
Impact Factor 3.676
Authors


View Original

Abstract

The potential energy profile (PES) of the [HBrO2] system has been studied at density functional theory level using the 6-311G(2df,2pd) basis set. The structural parameters of the isomers of [HBrO2] have also been optimised at second-order Moller–Plesset perturbation (MP2) and complete active space (CAS(12,12)) self-consistent field levels using respectively, the 6-311G(2df,2pd) and 6-31G** basis sets. Three isomers, of relative thermodynamic stability HOOBr (1)>HOBrO (2)>HBrO2 (3), have been identified and characterised as energy minima. Besides these covalently bound minima, various loose hydrogen-bonded complexes [OOH···Br 5a(s), 5′a(t) and O···HOBr 7a(t)] have been located on the singlet and triplet PES. Isomerisation, molecular elimination and direct hydrogen abstraction saddle points have been traced and a qualitative understanding of the mechanism and kinetics of the stratospherically important HO+BrO, HO2 +Br reactions has been derived.

Related Literature

Extending charge separation lifetime and distance in patterned dye-sensitized SnO2–TiO2 μm-thin films

Valeria Saavedra Becerril, Elin Sundin, Mokhtar Mapar, Maria Abrahamsson

2017-08-10 Paper

DOI: 10.1039/C7CP04486K

Concerted transfer of multiple protons in acid–water clusters: [(HCl)(H2O)]2 and [(HF)(H2O)]4

I. Zakai, M. E. Varner, R. B. Gerber

2017-07-12 Paper

DOI: 10.1039/C7CP04006G

The photoluminescence, thermal properties and tunable color of Na1−xAl1+2xSi1−2xO4:xCe3+/Tb3+/Dy3+via energy transfer: a single-component multicolor-emitting phosphor

Chengyi Xu, Yanhua Song, Hongxia Guan, Ye Sheng, Pingchuan Ma, Xiuqing Zhou, Zhan Shi, Haifeng Zou

2017-07-31 Paper

DOI: 10.1039/C7CP02789C

Coexistence of ice clusters and liquid-like water clusters on the Ru(0001) surface

Feng Liu, J. M. Sturm, Chris J. Lee, Fred Bijkerk

2017-02-24 Paper

DOI: 10.1039/C6CP07369G

Approaching complexity of alkyl hydrogenation on Pd via density-functional modelling

Sergey M. Kozlov, Georgi N. Vayssilov

2017-07-18 Paper

DOI: 10.1039/C7CP03516K

The excited-state decay mechanism of 2,4-dithiothymine in the gas phase, microsolvated surroundings, and aqueous solution

Bin-Bin Xie, Qian Wang, Wei-Wei Guo, Ganglong Cui

2017-02-16 Paper

DOI: 10.1039/C7CP00478H

You might also like

Compound Q&A

What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?

4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...

333338-18-44-Nitrophenyl phosph...
Compound Q&A

What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?

2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...

1060816-01-42-(Trifluoromethyl)-...
Compound Q&A

How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?

2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...

137045-30-82-Fluoro-4-biphenylc...
Compound Q&A

What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?

Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...

61549-70-0Prednisolone-21-Carb...
Compound Q&A

How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?

4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...

3614-72-04-(Hydrazinomethyl)-...
Compound Q&A

What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?

4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...

92534-70-84-Amino-1-methyl-1H-...
Compound Q&A

What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?

Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...

77012-31-8Dehydropachymic acid
Compound Q&A

What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?

The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...

898561-66-56-[(2,2-Dimethylprop...
Compound Q&A

How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?

1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...

57709-62-31,10-Phenanthroline-...
Compound Q&A

How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?

5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...

113952-21-95-Carbamoyl-11-oxo-1...

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.