A theoretical study of the thermal decomposition of fluoromethanethiol (CH2FSH)
文献情報
A potential energy surface for the unimolecular decomposition of fluoromethanethiol has been reported at the G2(MP2) level of theory. Eleven product channels of CH2FSH were fully detailed. Five possible decomposition pathways of the CH3SF isomer were also examined. The calculations reveal that the four-center 1,2-HF elimination mechanism rather than the bond scission mechanism dominates the decomposition of both CH2FSH and CH3SF. The rate coefficients of the formation of HF at the high-pressure limit were deduced. The enthalpies of formation (ΔfH0° and ΔfH298°) of thirteen sulfur-containing species involved in the CH3SF system were predicted at the G2(MP2) level.
おすすめジャーナル

Electroanalysis

Polycyclic Aromatic Compounds

Biocatalysis and Biotransformation

Bioorganic & Medicinal Chemistry

Journal of the Indian Institute of Science

Critical Reviews in Solid State and Materials Sciences

Medicinal Chemistry Research

Atomization and Sprays

Cellulose

Acta Metallurgica Sinica-English Letters
関連文献
Synthesis of N-doped graphene quantum dots by pulsed laser ablation with diethylenetriamine (DETA) and their photoluminescence
S. R. M. Santiago, T. N. Lin, C. H. Chang, Y. A. Wong, C. A. J. Lin, C. T. Yuan, J. L. Shen
DOI: 10.1039/C7CP03993J
Stepwise deprotonation of sumanene: electronic structures, energetics and aromaticity alterations
Qi Xu, Marina A. Petrukhina, Andrey Yu. Rogachev
DOI: 10.1039/C7CP03549G
Regulation of transport properties by polytypism: a computational study on bilayer MoS2
Swastika Banerjee, Cheol Seong Hwang, Jung-Hae Choi, Seung-Cheol Lee
DOI: 10.1039/C7CP02973J
Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cations
M. Ptak, K. Pasińska, P. Głuchowski, A. Łukowiak, A. Ciupa
DOI: 10.1039/C7CP04005A
Tunable AIEE fluorescence constructed from a triphenylamine luminogen containing quinoline – application in a reversible and tunable pH sensor
Mengmeng Zhang, Wen Yang, Tingfeng Gong, Weiqun Zhou, Renyu Xue
DOI: 10.1039/C7CP03234J
Defluorination and covalent grafting of fluorinated graphene with TEMPO in a radical mechanism
Wenchuan Lai, Dazhou Xu, Xu Wang, Zaoming Wang, Yang Liu, Xiaojiao Zhang, Yulong Li, Xiangyang Liu
DOI: 10.1039/C7CP04439A
Surface configuration and wettability of nickel(oxy)hydroxides: a first-principles investigation
Axel Groß, Michael Eikerling
DOI: 10.1039/C7CP03396F
Elucidating the impact of A-site cation change on photocatalytic H2 and O2 evolution activities of perovskite-type LnTaON2 (Ln = La and Pr)
Maged F. Bekheet, Judy N. Hart, Junie Jhon M. Vequizo, Akira Yamakata, Kunio Yubuta, Aleksander Gurlo, Masashi Hasegawa, Kazunari Domen
DOI: 10.1039/C7CP03714G
Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation
A. Simon, J. A. Noble, G. Rouaut, C. Aupetit, C. Iftner, J. Mascetti
DOI: 10.1039/C6CP08559H
Can an ammonium-based room temperature ionic liquid counteract the urea-induced denaturation of a small peptide?
Soumadwip Ghosh, Souvik Dey, Mahendra Patel, Rajarshi Chakrabarti
DOI: 10.1039/C6CP08842B
こちらもおすすめ
「邻羟基阿托伐他汀内酯标准品」に適用される法規ガイドelinesは何ですか?
CAS番号163217-74-1の「邻羟基阿托伐他汀内酯标准品」は、GHS分類では危険物に分類されず、主にREACH規則とFDA/EPAの管理対象となります。R...
メチル(3R)-3-アミノ-2,3-ジヒドロ-1-ベンゾファンラニン-5-カルボイル酸塩塩酸塩の主な用途は何ですか?
メチル(3R)-3-アミノ-2,3-ジヒドロ-1-ベンゾファンラニン-5-カルボイル酸塩塩酸塩は、医薬品や合成化学の研究に広く用いられます。また、特定の薬物の前...
トランス-4-メチルピロリジン-3-オール塩酸塩はどのように合成されますか?
トランス-4-メチルピロリジン-3-オール塩酸塩は、4-メチルピロリジンの塩酸塩化によって合成されます。一般的な合成方法では、4-メチルピロリジンを塩酸に加えて...
硫雜環丁烷-1,1-二氧化物は安全ですか?
硫雜環丁烷-1,1-二氧化物は安全ではありません。毒性は報告されていませんが、高温下で分解し、可燃性があるため、高圧ガスは注意が必要です。密閉した容器で保管し、...
9-ヒドロキシエリプチシネ塩酸塩はどのように合成されますか?
9-ヒドロキシエリプチシネ塩酸塩は、エリプチシネから塩酸を添加することで合成されます。選択性は高いですが、収率は約70%です。
5-塩素-2-(メチルアミノ)フェニル-(2-塩素フェニル)メタン酮の物理化学的性質は何ですか?
5-塩素-2-(メチルアミノ)フェニル-(2-塩素フェニル)メタン酮のCAS番号は5621-86-3です。この化合物は白色の結晶性粉末で、分子量は415.03で...
1-[2-(4-甲氧基-苯氧基)-乙基]-哌嗪はどのように保存すればよいですか?
1-[2-(4-甲氧基-苯氧基)-乙基]-哌嗪は、直射日光を避けて暗所に、室温(15-25℃)で保管し、密閉容器に入れることで安定性を保つことができます。
2-[3-(4-甲氧基フェニル)プロピル]-4,4,5,5-四メチル-1,3,2-ドイボロロールアンの主な用途は何ですか?
2-[3-(4-甲氧基フェニル)プロピル]-4,4,5,5-四メチル-1,3,2-ドイボロロールアンは、医薬品の合成、有機合成化学、および新材料の研究で使用され...
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.




