Revisiting the reaction energetics of the CH3O˙ + O2 (3Σ−) reaction: the crucial role of post-CCSD(T) corrections
文献情報
Subhasish Mallick, Amit Kumar, Pradeep Kumar
The CH3O˙ + O2 reaction has been studied by means of high level ab initio calculations to predict the reaction energy and barrier height with chemical accuracy. We have employed post-CCSD(T) corrections in terms of partial quadratic excitations at the coupled cluster level, along with relativistic, core, spin–orbit and diagonal Born–Oppenheimer corrections, to estimate the barrier height and energetics for the title reaction. After including all the corrections, the reaction energy and barrier height were found to be −26.86 and 2.59 kcal mol−1, respectively, which is in good agreement with the corresponding experimentally derived values. Using this information, we have also calculated the rate constants for the title reaction employing transition state theory (TST) in conjunction with zero curvature tunneling (ZCT) within a temperature range of 250 to 900 K.
関連文献
Graphene oxide–polybenzimidazolium nanocomposite anion exchange membranes for electrodialysis
Joseph Baugh, Adetunji Alabi, Ahmed AlHajaj, Linda Zou, Robert A. W. Dryfe
DOI: 10.1039/C8TA09160A
Dissociation of large gaseous serine clusters produces abundant protonated serine octamer
Jacob S. Jordan, Evan R. Williams
DOI: 10.1039/D1AN00273B
Ultrasensitive detection of vitamin E by signal conversion combined with core-satellite structure-based plasmon coupling effect
Keying Xu, Jing Li, Qingyi Han, Dingding Zhang, Libing Zhang, Zhen Zhang, Xiaoquan Lu
DOI: 10.1039/D1AN02289J
A paper microfluidic device based colorimetric sensor for the detection and discrimination of elapid versus viper envenomation
Lakshmi Narashimhan Ramana, Santosh S. Mathapati, Nitin Salvi, M. V. Khadilkar, Anita Malhotra, Tarun Kumar Sharma
DOI: 10.1039/D1AN01698A
Dynamic porous metal–organic frameworks: synthesis, structure and sorption property
Chao Hou, Qing Liu, Taka-aki Okamura, Peng Wang, Wei-Yin Sun
DOI: 10.1039/C2CE26533H
High-voltage liquid electrolytes for Li batteries: progress and perspectives
Xiulin Fan, Chunsheng Wang
DOI: 10.1039/D1CS00450F
Cerium-based hybrid nanorods for synergetic photo-thermocatalytic degradation of organic pollutants
Yongchao Huang, Yirui Lu, Ying Lin, Yanchao Mao, Gangfeng Ouyang, Shanqing Zhang
DOI: 10.1039/C8TA06565A
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
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.














