3-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine
CAS Number:
1032758-99-8
Molecular Formula:
C11H16BClN2O2
Dimerization and trapping of diazirinyl radicals
Literature Information
Publication Date
2004-01-15
DOI
10.1039/B310148G
Impact Factor
3.676
Authors
Robert A. Thompson, Joseph S. Francisco, John B. Grutzner
View Original
Abstract
Computational and experimental methods have been utilized to examine the facile dimerization of diazirinyl radicals. Two potential dimers were investigated using density functional theory. Both were shown to have low-barrier reaction coordinates leading to formation of HCN and N2. A cross-over experiment was employed to establish the relative contributions of C–N and N–N dimers towards product formation. The N–N dimerization was found to be dominant under the current conditions, and the corresponding reaction coordinate energetics were further explored using coupled-cluster methods. A detailed mechanism for dimer decomposition is presented. The competition between unimolecular and bimolecular reactions of diazirinyl radicals is explored under high dilution conditions. The high reactivity of the diazirinyl radical as a nitrogen atom transfer agent suggests a possible bimolecular contribution for “prompt” NO formation in hydrocarbon combustion with diazirinyl radicals as intermediates.
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Source Journal
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.
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