Kinetics of the C–C bond beta scission reactions in alkyl radicals
Literature Information
Artur Ratkiewicz
High pressure limits of thermal rate constants of four C–C bond beta scission reactions of propyl, 1-butyl, 2-butyl and isobutyl radicals were calculated using the canonical variational transition state theory (CVT) with a multi-dimensional small-curvature tunneling (SCT) correction over the temperature range of 300–3000 K. The CCSD(T)/cc-pVDZ//BH&HLYP/cc-pVDZ method was used to provide necessary potential energy surface information. Rate constants for these reactions were used to extrapolate rate constants for reactions in larger alkyls where experimental data are available using the Reaction Class Transition State Theory (RC-TST). Excellent agreement with experimental data confirms the validity of the RC-TST methodology and the accuracy of the calculated kinetic data in this study.
Related Literature
Heteronuclear DNP of 1H and 19F nuclei using BDPA as a polarizing agent
Antonio Gennaro, Alexander Karabanov, Alexey Potapov, Walter Köckenberger
DOI: 10.1039/D0CP00892C
High-performance III–VI monolayer transistors for flexible devices
Jianhui Chen, Shuchang Cai, Rui Xiong, Baisheng Sa, Cuilian Wen, Bo Wu, Zhimei Sun
DOI: 10.1039/D0CP00578A
The structural α-relaxation times of prilocaine confined in 1 nm pores of molecular sieves: quantitative explanation by the coupling model
K. L. Ngai, Z. Wojnarowska, Marian Paluch
DOI: 10.1039/D0CP00282H
Interplay between aggregation number, micelle charge and hydration of catanionic surfactants
Žiga Medoš, Sergej Friesen, Richard Buchner, Marija Bešter-Rogač
DOI: 10.1039/D0CP00877J
Clarifying the impacts of surface hydroxyls on CO oxidation on CeO2(100) surfaces: a DFT+U study
Hui Zhou, Dong Wang, Xue-Qing Gong
DOI: 10.1039/D0CP00204F
Atmospheric chemistry of thiourea: nucleation with urea and roles in NO2 hydrolysis
Shuang Ni, Feng-Yang Bai, Xiu-Mei Pan
DOI: 10.1039/C9CP04300D
A fast species redistribution approach to accelerate the kinetic Monte Carlo simulation for heterogeneous catalysis
Xiao-Ming Cao, Zheng-Jiang Shao
DOI: 10.1039/D0CP00554A
Study of the surface species during thermal and plasma-enhanced atomic layer deposition of titanium oxide films using in situ IR-spectroscopy and in vacuo X-ray photoelectron spectroscopy
Elisabeth Levrau, Matthias M. Minjauw, Michiel Van Daele, Rita Vos, Jolien Dendooven, Christophe Detavernier
DOI: 10.1039/D0CP00395F
Ligand binding to G-quadruplex DNA: new insights from ultraviolet resonance Raman spectroscopy
Silvia Di Fonzo, Jussara Amato, Federica D’Aria, Marco Caterino, Francesco D’Amico, Alessandro Gessini, John W. Brady, Bruno Pagano, Concetta Giancola
DOI: 10.1039/D0CP01022G
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
Source Journal
Physical Chemistry Chemical Physics

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.












![5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure 5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure](https://static.chemtradehub.com/structs/122/1227210-33-4-8d64.webp)

