Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations
文献情報
Junwei Lucas Bao, Donald G. Truhlar
The growth of anionic silicon hydride clusters is a critically important process in nanodusty plasmas. In the current study, we focus on the formation of homologs of silylene (Sin+1H2n+2−, n = 3, 4) and silyl (SinH2n+1−, n = 4, 5) anions via anion–neutral reaction pathways. Species like silyl or silylene anions and their related elementary reactions, which are involved in the formation of silicon hydride clusters, were not used in developing exchange–correlation (xc) density functionals (i.e., they were not included in the training set of semiempirical density functionals); therefore, we explored the accuracy of various widely used xc density functionals based on reaction energies and barrier heights. Among the 21 density functionals we tested, M06-2X has the best performance for a hybrid functional, and MN15-L has the best performance for a local functional. Thermal rate constants of the elementary reactions involved in the reaction mechanism are calculated using M06-2X and multistructural canonical variational transition state theory with the small-curvature tunneling approximation (MS-CVT/SCT). The pressure dependence of unimolecular isomerization reactions is treated with system-specific quantum RRK theory (SS-QRRK) and the Lindemann–Hinshelwood mechanism.
関連文献
Reversible cyclic-linear topological transformation using a long-range rotaxane switch
Daisuke Aoki, Gota Aibara
DOI: 10.1039/D1PY01197A
Highly branched polymethacrylates prepared efficiently: brancher-directed topology and application performance
Hong-Mei Yang, Zhi-Hao Chen, Jun-Fang Li, Xiu-Li Sun, Xiao-Yan Wang, Yong Tang
DOI: 10.1039/D1PY01273H
Highly efficient UV-Vis light activated three-component photoinitiators composed of tris(trimethylsilyl)silane for polymerization of acrylates
Alicja Balcerak, Dominika Kwiatkowska, Katarzyna Iwińska, Janina Kabatc
DOI: 10.1039/D0PY00763C
Tellurophene-containing π-conjugated polymers with unique heteroatom–heteroatom interactions by post-element-transformation of an organotitanium polymer
Hiroki Nishiyama, Feng Zheng, Shinsuke Inagi, Hiroyuki Fueno, Ikuyoshi Tomita
DOI: 10.1039/D0PY00724B
Facile synthesis of well-controlled poly(1-vinyl imidazole) by the RAFT process
Bo Fan, Jing Wan, Alasdair McKay, Zhenyuan Qu, San H. Thang
DOI: 10.1039/D0PY00985G
Facile preparation of polycarbonates from bio-based eugenol and 2-methoxy-4-vinylphenol
Mengqian Huang, De Bai, Qin Chen, Changbo Zhao, Tianhua Ren, Caijuan Huang, Michael North, Haibo Xie
DOI: 10.1039/D0PY00291G
Development of physical, mechanical, antibacterial and cell growth properties of poly(glycerol sebacate urethane) (PGSU) with helping of curcumin and hydroxyapatite nanoparticles
Vafa Fakhri, Aliakbar Jafari, Mir Alireza Shafiei, Mohammad Vahid Ehteshamfar, Shima Khalighiyan, Hadi Hosseini, Vahabodin Goodarzi, Frederik R. Wurm, Mehrdad Moosazadeh Moghaddam
DOI: 10.1039/D1PY01040A
Nanoengineering with RAFT polymers: from nanocomposite design to applications
Wentao Peng, Yingying Cai, Luise Fanslau, Philipp Vana
DOI: 10.1039/D1PY01172C
Intrinsic flame retardant phosphonate-based vitrimers as a recyclable alternative for commodity polymers in composite materials
Jens C. Markwart, Alexander Battig, Tobias Urbaniak, Katharina Haag, Katharina Koschek, Bernhard Schartel, Frederik R. Wurm
DOI: 10.1039/D0PY00275E
こちらもおすすめ
3-イチチルビフェニルはどのように合成されますか?
3-イチチルビフェニルは、ビフェニルとイチプロピオニトリルを回収率約90%で反応させて合成されます。触媒は通常、亜リチウムホウ素を用います。
8-溴-5-三氟甲基喹啉はどのように合成されますか?
8-溴-5-三氟甲基喹啉は、5-トリフルオロメチル-2-メチル-1,3-ベンゼンジオールをブロモエタノールと反応させて生成します。この反応は塩基性条件下で行われ...
ジメチル4-(4,4,5,5-テトラメチル-1,3,2-ドioxaborolan-2-基)-2,6-ピリジンジカルボイル酸フェニルアミニドの代替品はありますか?
ジメチル4-(4,4,5,5-テトラメチル-1,3,2-ドioxaborolan-2-基)-2,6-ピリジンジカルボイル酸フェニルアミニドの代替品としては、4-...
N-(3,5-ヘキサクロロ-4-ピリドインイル)-8-メチオキシ-5-キノリンカーボン酸の市場動向や研究トレンドはどのようなものでしょうか?
N-(3,5-ヘキサクロロ-4-ピリドインイル)-8-メチオキシ-5-キノリンカーボン酸の市場動向は、主に産業用途での需要により影響を受けます。研究トレンドとし...
イソステアロイルグリセリルは安全ですか?
イソステアロイルグリセリルは一般的に安全性が高いとされていますが、過度な使用や個人差により皮�owsん炎などの反応が起こる可能性があります。使用前に医師に相談す...
1-(二苯甲基)-3,3-二氟-氮杂环丁烷の市場動向や研究トレンドはどうですか?
1-(二苯甲基)-3,3-二氟-氮杂环丁烷の市場動向は、医薬品や合成化学の研究分野で注目を集めています。新興研究は、該当化合物の合成改良と生体内での作用メカニズ...
3-チオフェンスチオールの物理化学的性質は何ですか?
3-チオフェンスチオールのCAS番号は7774-73-4です。結晶性の白色粉末で、分子量は122.17です。この化合物は水に微溶解し、エタノールやジクロロメタン...
2-Methyl-2-propanyl (2S)-2-(aminomethyl)-1-piperidinecarboxylateは安全ですか?
2-Methyl-2-propanyl (2S)-2-(aminomethyl)-1-piperidinecarboxylateは一定の安全性基準を満たしていま...
CAS番号1316822-90-8の化合物は安全ですか?
CAS番号1316822-90-8の化合物は安全性に関しては評価が不足していますが、一般的には生物学的に活性な物質であり、取り扱いには適切な安全防護措置が必要で...
Tert-butyl 2-(2-羟基乙基)哌嗪-1-羧酸はどのように保存すればよいですか?
Tert-butyl 2-(2-羟基乙基)哌嗪-1-羧酸は、冷暗所で保存し、直射日光から遠ざけてください。容器は密閉し、高湿度や高温を避けて保管してください。
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-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-benzo[d]imidazol-2(3H)-one structure 1-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-benzo[d]imidazol-2(3H)-one structure](https://static.chemtradehub.com/structs/603/60373-71-9-7dfb.webp)

![1-oxaspiro[4.4]nonan-6-one structure 1-oxaspiro[4.4]nonan-6-one structure](https://static.chemtradehub.com/structs/134/134179-01-4-e051.webp)