Revisiting the reaction energetics of the CH3O˙ + O2 (3Σ−) reaction: the crucial role of post-CCSD(T) corrections

Literature Information

Publication Date 2019-02-27
DOI 10.1039/C8CP07536K
Impact Factor 3.676
Authors

Subhasish Mallick, Amit Kumar, Pradeep Kumar


View Original

Abstract

The CH3O˙ + O2 reaction has been studied by means of high level ab initio calculations to predict the reaction energy and barrier height with chemical accuracy. We have employed post-CCSD(T) corrections in terms of partial quadratic excitations at the coupled cluster level, along with relativistic, core, spin–orbit and diagonal Born–Oppenheimer corrections, to estimate the barrier height and energetics for the title reaction. After including all the corrections, the reaction energy and barrier height were found to be −26.86 and 2.59 kcal mol−1, respectively, which is in good agreement with the corresponding experimentally derived values. Using this information, we have also calculated the rate constants for the title reaction employing transition state theory (TST) in conjunction with zero curvature tunneling (ZCT) within a temperature range of 250 to 900 K.

Related Literature

Front cover

Cover

DOI: 10.1039/C3CE90016A

Antioxidant-substituted tetrapyrazinoporphyrazine as a fluorescent sensor for basic anions‡§

Navaneetha K. Subbaiyan, Francis D’Souza, Yongshu Xie, Satyajit Sahu, Noelia M. Sanchez-Ballester, Toshiyuki Mori

2012-02-27 Communication

DOI: 10.1039/C2CC30712J

An antibody-based amperometric biosensor for 20S proteasome activity and inhibitor screening

Madalina M. Barsan, Victor C. Diculescu

2021-03-16 Paper

DOI: 10.1039/D0AN02426K

Thermal annealing reduces geminate recombination in TQ1:N2200 all-polymer solar cells

Safakath Karuthedath, Armantas Melianas, Zhipeng Kan, Vytenis Pranculis, Markus Wohlfahrt, Jafar I. Khan, Julien Gorenflot, Yuxin Xia, Olle Inganäs, Vidmantas Gulbinas, Martijn Kemerink, Frédéric Laquai

2018-03-27 Paper

DOI: 10.1039/C8TA01692E

Symmetry of octa-coordination environment has a substantial influence on dinuclear TbIII triple-decker single-molecule magnets

Keiichi Katoh, Brian K. Breedlove, Masahiro Yamashita

2016-03-29 Edge Article

DOI: 10.1039/C5SC04669F

Exploring the charge reactions in a Li–O2 system with lithium oxide cathodes and nonaqueous electrolytes

Rachid Amine, Xuanxuan Bi, Yan Qin, Matthew Li, Said Al-Hallaj, Fengwei Huo, Jun Lu, Khalil Amine

2019-06-19 Communication

DOI: 10.1039/C9TA03763B

A colorimetric sensor array for rapid discrimination of edible oil species based on a halogen ion exchange reaction between CsPbBr3 and iodide

Xin Zhang, Xiaowei Feng, Leon Lee Zhou, Bin Liu, Zhengbo Chen, Xia Zuo

2021-12-13 Paper

DOI: 10.1039/D1AN02109E

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

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.