Low temperature reaction dynamics for CH3OH + OH collisions on a new full dimensional potential energy surface
文献情報
Octavio Roncero, Alexandre Zanchet, Alfredo Aguado
Is the rise of the rate constant measured in laval expansion experiments of OH with organic molecules at low temperatures due to the reaction between the reactants or due to the formation of complexes with the buffer gas? This question has importance for understanding the evolution of prebiotic molecules observed in different astrophysical objects. Among these molecules methanol is one of the most widely observed, and its reaction with OH has been studied by several groups showing a fast increase in the rate constant under 100 K. Transition state theory doesn't reproduce this behavior and here dynamical calculations are performed on a new full dimensional potential energy surface developed for this purpose. The calculated classical reactive cross sections show an increase at low collision energies due to a complex forming mechanism. However, the calculated rate constant at temperatures below 100 K remains lower than the observed one. Quantum effects are likely responsible for the measured behavior at low temperatures.
関連文献
Self-assembly morphology transition mechanism of similar amphiphilic molecules
Guohui Li
DOI: 10.1039/D3CP04556K
Differential effects of MoO3 and MoO2 sacrificial layers on the J–V performance of Cu2ZnSn(S,Se)4 solar cells
Jinhui Zhang, Chuanhe Ma, Haixuan Gao, Jinchun Jiang, Hailong Wang
DOI: 10.1039/D3SE01409F
Exploring fullerene derivatives for optoelectronic applications: synthesis and characterization study
Jovana Jakšić, Evgenija Milinković, Katarina Cvetanović, Zorana Tokić Vujošević, Vladislav Jovanov, Aleksandra Mitrović, Veselin Maslak
DOI: 10.1039/D3CP04322C
Quantitative kinetics of the atmospheric reaction between isocyanic acid and hydroxyl radicals: post-CCSD(T) contribution, anharmonicity, recrossing effects, torsional anharmonicity, and tunneling
Dai-Dan Deng
DOI: 10.1039/D3CP04385A
Expression of concern: Optimization of a compact layer of TiO2via atomic-layer deposition for high-performance perovskite solar cells
Ahmed Esmail Shalan, Sudhakar Narra, Tomoya Oshikiri, Kosei Ueno, Xu Shi, Hui-Ping Wu, Mahmoud M. Elshanawany, Eric Wei-Guang Diau
DOI: 10.1039/D3SE90087H
An efficient Ni3S2–Ni electrode constructed by a one-step powder metallurgy approach for the hydrogen evolution reaction
Yang Zhao, Xiaoqian Shi, Bin Zhang, Shizhong Wei, Jiping Ma, Jianbin Lai, Guangmin Zhou, Huan Pang
DOI: 10.1039/D3SE01393F
Two-dimensional ternary pentagonal BCX (X = P, As, and Sb): promising photocatalyst semiconductors for water splitting with strong piezoelectricity
Luqi Liu, Xuxin Kang
DOI: 10.1039/D3CP04866G
First-principles prediction of the thermal conductivity of two configurations of difluorinated graphene monolayer
Ao Chen, Hua Tong, Cheng-Wei Wu, Shi-Yi Li, Pin-Zhen Jia, Wu-Xing Zhou
DOI: 10.1039/D3CP04923J
Photoelectrochemical conversion of glycerol aqueous solution to value-added chemicals using Bi2Fe4O9 as a photoanode
Bruno L. da Silva, Saulo A. Carminati, Matheus B. C. Souza, Leonardo C. Soares, Claudia Longo, Pablo S. Fernández, Ana F. Nogueira
DOI: 10.1039/D3SE01045G
Water dynamics in eutectic solutions of sodium chloride and magnesium sulfate: implications for life in Europa's subsurface ocean and ice shell
Daniel Sieme
DOI: 10.1039/D3CP03455K
こちらもおすすめ
N,N-二乙基-4-ブロモナフサルレン-1-カルボニルアミドはどのように合成されますか?
N,N-二乙基-4-ブロモナフサルレン-1-カルボニルアミドは、4-ブロモナフサルビンとN,N-ジエチルアミド基を有する反応物を用いて合成されます。触媒の使用は...
大黄酚-8-O-葡萄糖苷の市場動向や研究トレンドはどうですか?
大黄酚-8-O-葡萄糖苷の市場は、医薬品、機能食品、研究化学物質としての需要が高まっています。特に、その抗炎症作用や抗ウイルス作用に関する研究が増えています。価...
アトラキュリウム不純物5塩酸塩の物理化学的性質は何ですか?
アトラキュリウム不純物5塩酸塩のCAS番号は2048273-58-9です。この化合物は結晶性であり、分子量は約435.4 g/molです。水に溶けやすく、反応性...
2-イソブチルシクロヘキサン酮とは何ですか?
2-イソブチルシクロヘキサン酮は、CAS番号39207-65-3の化合物で、化学式はC11H20Oです。この化合物は、有機合成化学において重要な原料として使用さ...
2-溴-6-甲基烟酸を取り扱う際の実験室安全事項は何ですか?
この化合物は毒性と刺激性があります。密閉されたドラフトチャンバー内で処理し、PPE(ゴーグル、手袋)を使用してください。漏洩時は即座に通気し、適切な漏洩処理材を...
6-アミノニコニタルデオキシド塩化水和物の物理化学的性質は何ですか?
6-アミノニコニタルデオキシド塩化水和物のCAS番号は1588441-31-9です。この化合物は結晶性粉末で、分子量は220.63 g/molです。水に溶けやす...
塩酸中毒藜碱はどのように合成されますか?
塩酸中毒藜碱は、ピペリジンとピリジンの反応により合成されます。具体的には、ピペリジンとピリジンを反応させ、塩基触媒を使用してピペリジン環内 enters 3-ピ...
Methyl 4-(6-formyl-2-pyridinyl)benzoateに適用される法規ガイドラインは何ですか?
この化合物はCAS番号834884-81-0で、GHS分類では高毒性の危険性を持つと見なされます。REACH規則では登録が求められ、FDA/EPAでは環境、健康...
1-エチynyル-3-(三氟甲氧基)ベンゼンについて「に適用される法規ガイドラインは何ですか」
CAS番号 866683-57-0の1-エチynyル-3-(三氟甲氧基)ベンゼンは、GHS分類では易燃性化学品が該当し、REACH規則では特定の危険性を評価する...
メチル2-ブロモイソニコネートの代替品はありますか?
メチル2-ブロモイソニコネートの代替品には、メチルイソニコネートや他のブロモ化合物が含まれます。これらの代替物は、特定の用途に応じて選択されます。
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.










![(2R)-2,7,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol structure (2R)-2,7,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol structure](https://static.chemtradehub.com/structs/54-/54-28-4-155c.webp)



