Quasiclassical trajectory calculations of hydrogen absorption in the (NaAlH4)2Ti system on a model analytical potential energy surface
文献情報
David C. Clary
We performed a quasiclassical trajectory dynamics study on a model analytical 21-dimensional (7 active atoms) potential energy surface (PES) to examine in detail the mechanism of the hydrogen absorption in a simple (NaAlH4)2Ti model system. The reaction involves a capture of H2 by the Ti centre and formation of the (η2-H2)Ti(NaAlH3)2 coordination complex containing the side-on bonded dihydrogen ligand. The calculated rate constant corresponds to a very fast capture of H2 by the Ti coordination sphere without a demonstrable barrier. This implies that this step is not the rate-determining step in the complex multi-step process of the NaAlH4 recovery. The model analytical PES captures the essence of this reaction well and the corresponding energy contours compare favourably to those based on the all-atom hybrid density functional theory calculations.
おすすめジャーナル
関連文献
Photoinitiated synthesis of polymer brush from dendritic photoinitiator electrostatic self-assembly
Xuesong Jiang, Jie Yin
DOI: 10.1039/B510430K
Structural and EPR characterisation of single electron and alkyl transfer products from reaction of dimethyl magnesium with bulky α-diimine ligands‡
Philip J. Bailey, Robert A. Coxall, Caroline M. Dick, Sylvie Fabre, Simon Parsons, Lesley J. Yellowlees
DOI: 10.1039/B505697G
Stimuli responsive surfaces through recognition-mediated polymer modification
Hao Xu, Tyler B. Norsten, Oktay Uzun, Eunhee Jeoung, Vincent M. Rotello
DOI: 10.1039/B509572G
Synthesis and crystal structure of [tBu3SiPAg2]8: A novel Ag16-cluster featuring a remarkable symmetrical structure
Hans-Wolfram Lerner, Günter Margraf, Jan W. Bats, Matthias Wagner
DOI: 10.1039/B507833D
Structure and magnetic properties of a new ferrimagnet containing a paramagnetic [Cr(CN)5(NO)]3− building block
Wei Zhang, Kazuyoshi Yoshimura, Yan Ouyang, Zong-Hui Jiang, Shi-Ping Yan, Peng Cheng
DOI: 10.1039/B506465A
Superparamagnetic nanoparticle-supported enzymatic resolution of racemic carboxylates
Hari M. R. Gardimalla, Deendayal Mandal, Philip D. Stevens, Max Yen, Yong Gao
DOI: 10.1039/B504128G
Aptamer biosensor for label-free impedance spectroscopy detection of proteins based on recognition-induced switching of the surface charge
Marcela C. Rodriguez, Abdel-Nasser Kawde, Joseph Wang
DOI: 10.1039/B506571B
Charge transfer enhanced annihilation leading to deterministic single photon emission in rigid perylene end-capped polyphenylenes
Toby D. M. Bell, Josemon Jacob, Eduard Fron, Fabian Nolde, Johan Hofkens, Klaus Müllen, Frans C. De Schryver
DOI: 10.1039/B509651K
Spatially controlled self-assembly of gold nanoparticles encased in α-helical polypeptide nanospheres
Masa-aki Morikawa, Nobuo Kimizuka
DOI: 10.1039/B507818K
こちらもおすすめ
3-(2-オキサプロピル)ベンzoic酸はどのように合成されますか?
3-(2-オキサプロピル)ベンzoic酸は、ベンzoic酸とプロパノ酸をヒドロキシム化合物として反応させて生成します。具体的には、ベンzoic酸とプロパノ酸を反...
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸の主な用途は何ですか?
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸は、主に医薬品の合成材料や研究用物質として使用されます。さらに、一部の薬理学的研究にも応用されています。
Biotin-PEG3-oxyamine HCl塩について、適切な化合物名称に適用される法規ガイドラインは何ですか?
Biotin-PEG3-oxyamine HCl塩は、GHS( Globally Harmonized System of Classification and...
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンはどのように合成されますか?
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンは、4-イソチオシアノフェノールと2-メトキシアリニルアミンのアミニド反応を用いて合成されます。この...
金粉蕨亭2'-O-葡萄糖甙の主な用途は何ですか?
金粉蕨亭2'-O-葡萄糖甙は主に薬理研究や医薬品製造に使用され、抗炎症作用や抗がん作用などがあります。また、その構造や性質から、合成化学や化学生理学の研究にも用...
2-(2-ニトロフェニル)酢酸ヒドライドの物理化学的性質は何ですか?
2-(2-ニトロフェニル)酢酸ヒドライドのCAS番号は114953-81-0です。この化合物は白色結晶性粉末で、分子量は244.12です。水溶性は限られており、...
5-(ヒドロキシメチル)-2-チオキソ-2,3-ジヒドロピリミジン-4(1H)-オンを取り扱う際の実験室安全事項は何ですか?
この化合物は高活性のため、取り扱いには注意が必要です。PPE(個人保護具)としてゴーグル、ガントリー、および防滴シールドを着用することが推奨されます。ドラフトチ...
11-脱氢血栓烷 b2の市場動向や研究トレンドはどうですか?
11-脱氢血栓烷 b2は、血栓溶解・抗凝固作用に関する研究で注目を集めています。特に心血管疾患の治療法開発において、市場の需要が高まっています。研究トレンドとし...
3,3-二甲基哌啶-4-酮はどのように保存すればよいですか?
3,3-二甲基哌啶-4-酮は避光、常温、乾燥した場所で保存してください。容器は密閉し、遠くから火源を離して保管することを確認してください。
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.










![Benzyl spiro[indole-3,4'-piperidine]-1(2H)-carboxylate hydrochloride (1:1) structure Benzyl spiro[indole-3,4'-piperidine]-1(2H)-carboxylate hydrochloride (1:1) structure](https://static.chemtradehub.com/structs/159/159635-46-8-8de0.webp)



