Insight into the relative reactivity of “Frustrated Lewis pairs” and stable carbenes in activating H2 and CH4: A comparative computational study
文献情報
Haixia Li, Lili Zhao, Gang Lu, Yirong Mo, Zhi-Xiang Wang
Computational study has been conducted to gain insight into the relative reactivity of stable carbenes (1 and 2) and typical frustrated Lewis pairs (FLPs, 3–6) in activating H2 and CH4. For the FLP H2 activations, despite the quite different basicities of the Lewis base components, they have comparable reactivities. The unexpected relative reactivity can be attributed to the following two factors: (i) the vacant carbene C: pπ orbital, which is important when carbene works alone but does not participate in the FLP activation; and (ii) the electrostatic interaction between the Lewis base center and the approaching H atom which plays an important role and can either favor or disfavor a reaction. These explanations are also applicable to methane activations. The study brings two messages to the experimentalists for constructing FLPs: (i) it is recommended to use P- and N-centered Lewis bases to construct FLPs for H2 activation because using more reactive components does not benefit the activation; and (ii) the FLPs are less reactive in activating CH4 than H2. In addition, using more reactive carbenes as Lewis bases in FLPs does not necessarily benefit the methane activation.
関連文献
Label-free monitoring of tissue biochemistry following traumatic brain injury using Raman spectroscopy
Francesca Pischiutta, Elisa R. Zanier, Ari Ercole
DOI: 10.1039/C6AN02238C
The use of a quartz crystal microbalance as an analytical tool to monitor particle/surface and particle/particle interactions under dry ambient and pressurized conditions: a study using common inhaler components
M. Bloxham, I. Chianella
DOI: 10.1039/C6AN01572G
Structural and elemental changes in glioblastoma cells in situ: complementary imaging with high resolution visible light- and X-ray microscopy
Tanja Dučić, Tatjana Paunesku, Si Chen, Milena Ninković, Swetlana Speling, Charlene Wilke, Barry Lai, Gayle Woloschak
DOI: 10.1039/C6AN02532C
Detection of evoked acetylcholine release in mouse brain slices
R. Asri, B. O'Neill, J. C. Patel, K. A. Siletti, M. E. Rice
DOI: 10.1039/C6AN01758D
A lab-on-a-chip for monolith-based preconcentration and electrophoresis separation of phosphopeptides
Monica Araya-Farias, Benjamin Carbonnier, Mohamed Guerrouache, Ichraf Ayed, Nacera Aboud, Myriam Taverna, N. Thuy Tran
DOI: 10.1039/C6AN02324J
Trapping of Au nanoparticles in a microfluidic device using dielectrophoresis for surface enhanced Raman spectroscopy
Gabriela B. Almeida, Ronei J. Poppi, José A. Fracassi da Silva
DOI: 10.1039/C6AN01497F
Polymer-mediated ternary supramolecular interactions for sensitive detection of peptides
Mahalia A. C. Serrano, Huan He, Bo Zhao, Rajasekhar R. Ramireddy, Richard W. Vachet, S. Thayumanavan
DOI: 10.1039/C6AN01591C
こちらもおすすめ
4-アミノフェノール酸ナトリウム水和物とは何ですか?
4-アミノフェノール酸ナトリウム水和物は、CAS番号206557-08-6の化合物で、4-アミノフェノールとナトリウムが結合した塩と水和物です。この化合物は、白...
Methyl 3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidinateの代替品はありますか?
この化合物は特定の合成プロセスに使用される可能性がありますが、代替品として、他の类似的な化合物、例えばMethyl 3-methyl-N-{[(2-methyl...
4-Boc-2-哌嗪甲酸の市場動向や研究トレンドはどうですか?
4-Boc-2-哌嗪甲酸は、薬品開発や合成化学分野で広く使用されており、その需要は継続的に推移しています。特に、新薬開発における合成化学分野での需要が高まってい...
4,4'-二羟甲基联苯の物理化学的性質は何ですか?
4,4'-二羟甲基联苯のCAS番号は1667-12-5です。この化合物は白色の結晶粉末で、分子量は154.20です。水にわずかに溶けますが、アルコールや有機溶媒...
5-甲硫基戊腈はどの業界で使用されていますか?
5-甲硫基戊腈は医薬品産業で使用される可能性があります。また、ポリマー合成の触媒として、センサー製造の一部として、半導体製造のプロセス改善に使用される可能性があ...
CAS番号1311961-50-8の化合物はどのように合成されますか?
この化合物は、1-abieta-8,11,13-trien-19-イルと6'-メトキシシンコナナン-9-基を含有する窒素含有化合物から合成されます。一般的な合成...
6-ブロモベンジジミダゾール-2-カルビルデオキシドはどのように保存すればよいですか?
6-ブロモベンジジミダゾール-2-カルビルデオキシドは、避光・乾燥した容器(密閉容器)で-20℃~4℃の低温で保存してください。高温や直射日光、湿気は避けてくだ...
Boc-N-甲基氨甲环酸とは何ですか?
621-65-8のCAS番号を持つBoc-N-甲基氨甲环酸は、化学式C7H13NO5を有する化合物です。この化合物は白色の結晶性粉末で、吸湿性があります。
乙基三氟硼酸钾はどのように合成されますか?
乙基三氟硼酸钾は、トリフLUオール酸カリウムとエチルブロミドを反応させて合成されます。この反応は高い選択性と収率を持ち、触媒を用いることで効率的に進行します。
2-フロウロ-5-クロロ-4-アミノフェノールはどのように保存すればよいですか?
2-フロウロ-5-クロロ-4-アミノフェノールは、直射日光を避けて冷却された暗所で保存し、密閉容器に保管してください。温度は常温か低温が適しています。
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.










![2,4-Dichloro-6-isopropyl-5H-pyrrolo[3,4-d]pyrimidin-7(6H)-one structure 2,4-Dichloro-6-isopropyl-5H-pyrrolo[3,4-d]pyrimidin-7(6H)-one structure](https://static.chemtradehub.com/structs/107/1079649-94-7-ad4a.webp)

![6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid structure 6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid structure](https://static.chemtradehub.com/structs/136/1369160-12-2-6524.webp)
