Detailed kinetics of hydrogen abstraction from trans-decalin by OH radicals: the role of hindered internal rotation treatment

Literature Information

Publication Date 2020-10-09
DOI 10.1039/D0CP04314A
Impact Factor 3.676
Authors


View Original

Abstract

In this study, the detailed kinetic mechanism of the trans-decalin + OH reaction is firstly investigated for a wide range of conditions (i.e., T = 200–2000 K & P = 0.76–76 000 Torr) using the M06-2X/aug-cc-pVTZ level and stochastic Rice–Ramsperger–Kassel–Marcus based master equation (RRKM-ME) rate model, which includes corrections of the hindered internal rotor (HIR) and tunneling effects. Our predicted global rate constant excellently matches with the scarce experimental measurement (R. Atkinson, et al. Int. J. Chem. Kinet., 1983, 15, 37–50). The H-abstraction channel from Cα of trans-decalin is found to be dominant at low temperatures. A U-shaped temperature-dependent behavior and slightly positive pressure-dependence at low temperatures (e.g., T ≤ 400 K & P = 760 Torr) of the total rate constants are also observed. Detailed analysis reveals that the HIR treatment is essential to capture the kinetic behavior while the tunneling correction only plays a minor role.

Related Literature

Photochemical release of nitric oxide from a regenerable, sol-gel encapsulated Ru–salen–nitrosyl complex

Jeane Bordini, Peter C. Ford, Elia Tfouni

2005-07-25 Communication

DOI: 10.1039/B507407J

Mechanistic subtleties in the cyclopentannelation of allenolate allyl carbamates: the origin of the center-to-center chirality transfer

Olalla Nieto Faza, Carlos Silva López, Rosana Álvarez, Ángel R. de Lera

2005-07-27 Communication

DOI: 10.1039/B506601H

Photostability of a highly luminescent europium β-diketonate complex in imidazolium ionic liquids

Peter Nockemann, Eva Beurer, Kris Driesen, Rik Van Deun, Kristof Van Hecke, Luc Van Meervelt, Koen Binnemans

2005-08-03 Communication

DOI: 10.1039/B506915G

An organometallic chimie douce approach to new RexW1−xO3 phases

Christian Helbig, Rudolf Herrmann, Franz Mayr, Ernst-Wilhelm Scheidt, Klaus Tröster, Jan Hanss, Hans-Albrecht Krug von Nidda, Gunter Heymann, Hubert Huppertz, Wolfgang Scherer

2005-07-14 Communication

DOI: 10.1039/B506088E

Biofunctionalization of fluorescent-magnetic-bifunctional nanospheres and their applications

Guo-Ping Wang, Er-Qun Song, Hai-Yan Xie, Zhi-Ling Zhang, Zhi-Quan Tian, Chao Zuo, Dai-Wen Pang, Dao-Cheng Wu, Yun-Bo Shi

2005-08-08 Communication

DOI: 10.1039/B508075D

The first ternary tin(ii) nitride: NaSnN

Nicholas S. P. Watney, Zoltán A. Gál, Matthew D. S. Webster, Simon J. Clarke

2005-07-20 Communication

DOI: 10.1039/B505208D

A two-dimensional clathrate hydrate sandwiched by planar arrays of a copper complex

Riichi Miyamoto, Rika Tanaka Hamazawa, Masakazu Hirotsu, Takanori Nishioka, Isamu Kinoshita, L. James Wright

2005-06-15 Communication

DOI: 10.1039/B505681K

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

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.