Hydride shift in substituted phenyl glyoxals: Interpretation of experimental rate data using electronic structure and variational transition state theory calculations
Literature Information
Gary Tresadern, Julie Willis, Ian H. Hillier, C. Ian F. Watt
Experimental rate data for hydride transfer in some p-substituted phenyl glyoxals in 80: 20 dioxan:water are presented including kinetic hydrogen isotope effects. The roles of different substituents are discussed using electronic structure calculations of the potential energy surfaces at the SM5.4/PM3 level together with calculations employing variational transition state theory and multidimensional tunneling. p-NO2 substitution has the most pronounced effect on the rate parameters, which can be understood in terms of the relative destabilisation of the reactant and reduced quantum mechanical tunneling through the barrier. The use of different models for tunneling suggests that when coupled with the SM5.4/PM3 method, the higher level of theories tend to overestimate the degree of tunneling.
Related Literature
Metallohexacycles containing 4′-aryl-4,2′:6′,4′′-terpyridines: conformational preferences and fullerene capture
Edwin C. Constable, Catherine E. Housecroft, Srboljub Vujovic, Jennifer A. Zampese
DOI: 10.1039/C3CE42012D
Synthetic applications of organotransition-metal redox reactions
DOI: 10.1039/CS9891800153
Undergraduate recognition of curriculum-related skill development and the skills employers are seeking
Michelle A. Hill, Tina L. Overton, Christopher D. Thompson, Russell R. A. Kitson, Paolo Coppo
DOI: 10.1039/C8RP00105G
Simonsen Lecture. Cobalt-mediated radical reactions in organic synthesis
DOI: 10.1039/CS9881700361
The development, validation, and interpretation of a content coding map for analyzing chemistry lessons in Chinese secondary schools
Changlong Zheng, Langsen Li, Peng He, Mengying Jia
DOI: 10.1039/C8RP00085A
Catalytic methylation of aromatic amines with formic acid as the unique carbon and hydrogen source
Solène Savourey, Guillaume Lefèvre, Jean-Claude Berthet, Thibault Cantat
DOI: 10.1039/C4CC05908E
Self-assembly of [Cu3I2]- or [CuI]n-based (n = 2, 4, and ∞) coordination polymers from unsymmetrical bis(pyridyl) and in situ ligands: syntheses, structures, and properties
Zhao-Peng Deng, Xian-Fa Zhang, Li-Hua Huo, Hui Zhao, Shan Gao
DOI: 10.1039/C3CE41774C
Heterogeneous redox catalysts for oxygen and chlorine evolution
DOI: 10.1039/CS9891800285
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...
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.











![Sodium 3-[(E)-(4-anilinophenyl)diazenyl]benzenesulfonate structure Sodium 3-[(E)-(4-anilinophenyl)diazenyl]benzenesulfonate structure](https://static.chemtradehub.com/structs/587/587-98-4-035f.webp)


