Direct ab initio MD study on the interaction of hydroperoxy radical (HOO) with water molecules

Literature Information

Publication Date 2010-02-24
DOI 10.1039/B923310E
Impact Factor 3.676
Authors

Hiroto Tachikawa, Shigeaki Abe


View Original

Abstract

Structures and electronic states of the HOO radical interacting with water molecules, expressed by HOO(H2O)n (n = 1 and 2), have been investigated by means of a direct ab initio molecular dynamics (MD) method. From the static ab initio calculation of HOO–H2O complex, two types of HOO radical were found: i.e., the HOO radical acts as a hydrogen donor or acceptor in the complex (n = 1). The binding energies of former and latter complexes were calculated to be 8.7 and 3.3 kcal mol−1, respectively, at the QCISD/6-311++G(2d,2p) level. In the case of 1 : 2 complex HOO(H2O)2, a cyclic structure with a hydrogen donor of HOO was obtained as the stable form. Effects of zero point vibration on the structures and hyperfine coupling constants of the HOO radical were also investigated. The structures and electronic states of HOO(H2O)n (n = 1 and 2) were discussed on the basis of theoretical results.

Related Literature

Design of S–S bond containing maleimide-conjugated closo-dodecaborate (SSMID): identification of unique modification sites on albumin and investigation of intracellular uptake

Shinichi Sato, Hiroya Asami, Tomoko Hasegawa, Jun-Ya Kohno, Hiroyuki Nakamura

2019-04-03 Communication

DOI: 10.1039/C9OB00584F

Back cover

Cover

DOI: 10.1039/C9OB90100K

Antinociceptive activity of thiazole-containing cyclized DAMGO and Leu-(Met) enkephalin analogs

Hannah M. Harris, Shainnel O. Eans, Michelle L. Ganno, Jennifer C. Davis, Colette T. Dooley, Jay P. McLaughlin, Adel Nefzi

2019-05-09 Paper

DOI: 10.1039/C9OB00882A

Allylic azides: synthesis, reactivity, and the Winstein rearrangement

Angela S. Carlson, Joseph J. Topczewski

2019-04-04 Review Article

DOI: 10.1039/C8OB03178A

Selective synthesis of (1H-benzo[d]imidazol-2-yl)(phenyl)methanone and quinoxaline from aromatic aldehyde and o-phenylenediamine

Zhenzhen Zhan, Haojie Ma, Xinfeng Cui, Pengbo Jiang, Jinghong Pu, Yixin Zhang, Guosheng Huang

2019-04-24 Paper

DOI: 10.1039/C9OB00531E

Correction: Enantiomeric NMR discrimination of carboxylic acids using actinomycin D as a chiral solvating agent

Liwen Bai, Pian Chen, Jiangxia Xiang, Jiarui Sun, Xinxiang Lei

2019-03-28 Correction

DOI: 10.1039/C9OB90055A

Inside front cover

Cover

DOI: 10.1039/C9OB90081K

You might also like

Compound Q&A

What is 1-(2,4,6-Trifluorophenyl)ethanol (CAS: 1250113-83-7)?

1-(2,4,6-Trifluorophenyl)ethanol is an organic compound with the CAS number 1250...

1250113-83-71-(2,4,6-Trifluoroph...
Compound Q&A

Is 1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) safe?

1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) is ...

919111-34-51-(2,4-Dimethoxybenz...
Compound Q&A

What are the physical and chemical properties of (7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one (CAS: 51419-51-3)?

(7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one is a crystal...

51419-51-3(7S,15R)-6β,15-Diace...
Compound Q&A

What regulatory guidelines apply to rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3618-04-0)?

The compound rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3...

3618-04-0rac-ethyl (1r,4r)-4-...
Compound Q&A

What is the market or research trend for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3)?

The market for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3) is cur...

175135-62-32-(2,4-Difluoropheno...
Compound Q&A

What are the main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9)?

The main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9) include research in ...

157-03-96-Diazo-5-oxo-L-norl...
Compound Q&A

What precautions should be taken when handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5)?

When handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5), i...

173308-19-52-Aminoethyl-mono-am...
Compound Q&A

How is 5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) typically synthesized?

5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) can be synthesi...

178488-37-45-Methylimidazo[1,2-...
Compound Q&A

Are there alternatives to 2,4,6-Trihydroxyisophthalaldehyde (CAS: 4396-13-8) in synthesis?

There are alternative reagents that can be used in the synthesis of 2,4,6-Trihyd...

4396-13-82,4,6-Trihydroxyisop...
Compound Q&A

What is (2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid (CAS: 179461-52-0)?

(2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid is a chemical compound wi...

179461-52-0(2Z)-3-(5-Fluoro-1H-...

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.