Dimerization and trapping of diazirinyl radicals
文献情報
Robert A. Thompson, Joseph S. Francisco, John B. Grutzner
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.
関連文献
Diffusional effects on the reversible excited-state proton transfer. From experiments to Brownian dynamics simulations‡
Alexander V. Popov, Elizabeth-Ann Gould, Michael A. Salvitti, Rigoberto Hernandez, Kyril M. Solntsev
DOI: 10.1039/C1CP20952C
Probing the electronic and optical properties of silica-coated quantum dots with first-principles calculations
Cunku Dong, Jingyao Qi
DOI: 10.1039/C1CP21030K
Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4− on Ag(111)
Xavier Aparicio-Anglès, Anna Clotet, Josep M. Poblet
DOI: 10.1039/C0CP02602F
Existence of time-dependent density-functional theory for open electronic systems: Time-dependent holographic electron density theorem
Xiao Zheng, ChiYung Yam, Fan Wang, GuanHua Chen
DOI: 10.1039/C1CP20777F
Bias-stress effects in organic field-effect transistors based on self-assembled monolayer nanodielectrics
Florian Colléaux, James M. Ball, Paul H. Wöbkenberg, Peter J. Hotchkiss, Seth R. Marder, Thomas D. Anthopoulos
DOI: 10.1039/C1CP20769E
Excitons in semiconducting carbon nanotubes: diameter-dependent photoluminescence spectra
Yoshihiko Kanemitsu
DOI: 10.1039/C1CP21235D
A tunable single-component warm white-light Sr3Y(PO4)3:Eu2+,Mn2+ phosphor for white-light emitting diodes
Hongpeng You
DOI: 10.1039/C1CP20635D
Quantum design rules for single molecule logic gates
N. Renaud, M. Hliwa, C. Joachim
DOI: 10.1039/C1CP21221D
MnO2/TiN heterogeneous nanostructure design for electrochemical energy storage
Stefanie A. Sherrill, Jonathon Duay, Zhe Gui, Parag Banerjee, Gary W. Rubloff
DOI: 10.1039/C1CP21815H
こちらもおすすめ
2-ヒドロキシ-5-ニトロベンジンブロモイドの代替品はありますか?
2-ヒドロキシ-5-ニトロベンジンブロモイドは特定の化学反応に適しているため、代替品は限られています。しかし、同様の構造を持つ2-ヒドロキシ-4-ニトロベンジン...
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドを取り扱う際の実験室安全事項は何ですか?
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドは有毒で、皮膚や粘膜に刺激を与える可能性があります。...
1,3プロパンジオール,2-[2-(2アミノ-6クロロ-9Hピリミジン-9-イル)エチル-1,1,2,2-D4]-2,3-ジアセタートの市場動向や研究トレンドはどうですか?
この化合物は、新規治療薬の開発に注目されています。市場では、その有効性と安全性が評価され、研究分野では、分子生物学と医薬化学の新たな発見が期待されています。
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide はどの業界で使用されていますか?
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide は主に医薬品開発やポ...
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸について、適用される法規ガイドラインは何ですか?
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸(CAS番号: 1256794-05-4)の使用には、GHS( Globally Harmonized S...
エチル4-(シクロ Pentagonyl)アミノ-2-メチル硫化基ピリミジン-5-カルボキシレートを取り扱う際の実験室安全事項は何ですか?
取り扱いには、耐薬品性の容器を使用し、通気性の良い場所で操作することを推奨します。漏れ時は、SDS(安全データシート)を参照して適切な措置を取ること。手洗いと洗...
(S)-3-ベンZYルピペリジン塩酸塩とは何ですか?
(S)-3-ベンZYルピペリジン塩酸塩は、CAS番号1258940-00-9で表される化合物です。これは、(S)-3-苯基哌啶的盐酸盐であり、主に医薬品の原料と...
3,5-二甲基金剛胺の主な用途は何ですか?
3,5-二甲基金剛胺は、主に医薬品の原料として使用され、また抗うつ薬や抗アルツハイマー薬の開発に利用されます。さらに、化粧品や食品添加物の製造でも重要な役割を果...
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステルの代替品はありますか?
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステル (CAS番号: 1398066-13-1) の代替品には、ビス(2-エチルヘキシル)フェノールカルボ...
掲載誌
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.












![1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure 1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure](https://static.chemtradehub.com/structs/933/933989-32-3-51af.webp)

