Reaction mechanisms of carbon dioxide, ethylene oxide and amines catalyzed by ionic liquids BmimBr and BmimOAc: a DFT study
文献情報
Zhoujie Luo, Binsen Wang, Yuan Liu, Guohua Gao
The mechanisms of the one-pot conversion of carbon dioxide, ethylene oxide, and aniline to 3-phenyl-2-oxazolidionone catalyzed by the binary ionic liquids of BmimBr and BmimOAc were explored using the DFT methods. The complex reaction above comprises of two parallel reactions and a subsequent cascade reaction. DFT calculations on reaction pathways and energy profiles reveal that the electrostatic and hydrogen-bond effects of BmimBr play a crucial role in the parallel reactions for the generation of ethylene carbonate and 2-phenylamino-ethanol. Further, the subsequent cascade reaction to generate 3-phenyl-2-oxazolidinone catalyzed by BmimOAc follows a stepwise mechanism, which is more favorable than the concerted mechanism governed by BmimBr. In addition, BmimBr can accelerate the side reaction of aniline and ethylene oxide to yield a mixture of oligomers, which accords with the experimental observation. This theoretical work provides a deep insight into the catalytic roles of binary ionic liquids and also inspires us to design high efficient catalysts for the conversion of carbon dioxide further.
おすすめジャーナル

New Journal of Chemistry

Russian Journal of Coordination Chemistry

Current Opinion in Colloid & Interface Science

Journal of Natural Medicines

Drug Discovery Today

Russian Journal of Organic Chemistry

Journal of Peptide Science

Chemical Communications

Journal of Saudi Chemical Society

Russian Journal of Applied Chemistry
関連文献
An efficient method to enhance the stability of sulphide semiconductor photocatalysts: a case study of N-doped ZnS
Yansong Zhou, Gang Chen, Yaoguang Yu, Yujie Feng, Yi Zheng, Fang He, Zhonghui Han
DOI: 10.1039/C4CP03736G
Fluorescent carbon nanomaterials: “quantum dots” or nanoclusters?
Mariia O. Dekaliuk, Oleg Viagin, Yuriy V. Malyukin, Alexander P. Demchenko
DOI: 10.1039/C4CP00138A
From zeolite nets to sp3 carbon allotropes: a topology-based multiscale theoretical study
Igor A. Baburin, Vladimir A. Saleev, Alexandra V. Shipilova
DOI: 10.1039/C4CP04569F
Non-conformal decoration of semiconductor nanowire surfaces with boron nitride (BN) molecules for stability enhancement: degradation-resistant Zn3P2, ZnO and Mg2Si nanowires
Venkata Vasiraju, Yongmin Kang
DOI: 10.1039/C4CP01988A
Solvent evaporation versus proton transfer in nucleobase–Pt(CN)4,62− dianion clusters: a collisional excitation and electronic laser photodissociation spectroscopy study‡
Ananya Sen, Thomas F. M. Luxford, Naruo Yoshikawa, Caroline E. H. Dessent
DOI: 10.1039/C4CP00989D
The roughness of the protein energy landscape results in anomalous diffusion of the polypeptide backbone
Martin Volk, Lilia Milanesi, Christopher A. Hunter, Godfrey S. Beddard
DOI: 10.1039/C4CP03058C
On the ring-opening of substituted cyclobutene to benzocyclobutene: analysis of π delocalization, hyperconjugation, and ring strain‡
Paola Nava, Yannick Carissan
DOI: 10.1039/C4CP01695E
Halogen-abstraction reactions from chloromethane and bromomethane molecules by alkaline-earth monocations
Pilar Redondo, Antonio Largo, Víctor Manuel Rayón, Germán Molpeceres, José Ángel Sordo, Carmen Barrientos
DOI: 10.1039/C4CP02094D
Intermolecular interactions between a Ru complex and organic dyes in cosensitized solar cells: a computational study
Hitoshi Kusama, Takashi Funaki, Nagatoshi Koumura, Kazuhiro Sayama
DOI: 10.1039/C4CP01880J
Tilt boundary induced heteroepitaxy in chemically grown dendritic silver nanostructures on germanium and their optical properties
Tanmay Ghosh, Pabitra Das, Tapas Kumar Chini, Tapas Ghosh, Biswarup Satpati
DOI: 10.1039/C4CP01711K
こちらもおすすめ
4'-ブロモビフェニル-3-メトークシーディ.ActionBarはどのように保存すればよいですか?
4'-ブロモビフェニル-3-メトークシーディ.ActionBarは、冷暗所で、直射日光を避け、密栓の容器に保存し、遠隔場所に保管してください。温度は常温(0〜2...
2-異丙基フェニルヒドラジン塩酸塩とは何ですか?
2-異丙基フェニルヒドラジン塩酸塩は、CAS番号58928-82-8を有する化合物で、構造式はC11H14N2HClです。これは塩基性化合物であり、水に溶けやす...
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンを取り扱う際の実験室安全事項は何ですか?
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンは取り扱いに注意が必要です。PPEとして防塵マスク、ゴーグル、手袋を使用し、ドラフトチャンバーを...
去甲基雷贝拉唑硫醚はどのように合成されますか?
去甲基雷贝拉唑硫醚は、ベンジミダゾール硫化物と3-メチル-4-ピリジノールの反応によって合成されます。具体的には、2-チオキシドベンジミダゾールと3-メチル-4...
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは安全ですか?
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは、毒性や刺激性の実験データに基づき、適切な取扱いと防護措置を講じることで安全に使用できます。...
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚の物理化学的性質は何ですか?
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚のCAS番号は86259-89-4です。この化合物は無色の液体で、分子量は約724.8です。高濃度では溶血性が報告されており...
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環はどのように保存すればよいですか?
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環は、室温で暗い場所に保管し、直射日光から遠ざけ、容器は密閉状態で保存してくだ...
6-アミノ-5-クロロ-2-シクロプロピルピリミジンカルボン酸の代替品はありますか?
この化合物の代替品には、ピロリミジン酸やその類似物、またピロリミジンカルボン酸の他の異性体があります。これらの代替品は、特定の化学反応や目的に応じて選択すること...
5-クロロベンゾ[1,3]二オキセイン-4-アミンに適用される法規ガイドラインは何ですか?
5-クロロベンゾ[1,3]二オキセイン-4-アミンはCAS番号379228-45-2に該当します。この化合物はGHS分類でH314(接触により急性毒性がある)と...
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.




![(1S)-1,5-Anhydro-2-O-alpha-L-arabinopyranosyl-1-[5-hydroxy-7-({6-O-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-beta-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol structure (1S)-1,5-Anhydro-2-O-alpha-L-arabinopyranosyl-1-[5-hydroxy-7-({6-O-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-beta-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol structure](https://static.chemtradehub.com/structs/225/2252345-81-4-bcff.webp)