Particularly strong C–H⋯π interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane
文献情報
Neil S. Keddie, Roberto Rittner, David O'Hagan, Michael Bühl
We present the first high-level ab initio benchmark study of the interaction energy between fluorocyclohexanes and benzene. These compounds form CH⋯π interactions with aromatic solvents which causes notable shielding of the axial cyclohexane protons. For the recently synthesised all-cis 1,2,3,4,5,6-hexafluorocyclohexane the interaction energy with benzene amounts to −7.9 kcal mol−1 and −6.4 kcal mol−1 at the MP2 and SCS-MP2 levels, respectively (extrapolated to the complete basis set limit), which according to dispersion-corrected density functional calculations, is largely due to dispersion.
おすすめジャーナル

Organic Process Research & Development

Current Opinion in Solid State & Materials Science

Russian Journal of General Chemistry

Chemical Communications

New Journal of Chemistry

Journal of Natural Medicines

Saudi Pharmaceutical Journal

Russian Journal of Coordination Chemistry

Drug Discovery Today

Current Opinion in Colloid & Interface Science
関連文献
Impact of multi-vinyl taxogen dimensions on high molecular weight soluble polymer synthesis using transfer-dominated branching radical telomerisation
Oliver B. Penrhyn-Lowe, Sean Flynn, Savannah R. Cassin, Samuel Mckeating, Sarah Lomas, Stephen Wright, Pierre Chambon, Steve P. Rannard
DOI: 10.1039/D1PY01103K
Recent developments in stimuli-responsive luminescent polymers composed of boron compounds
Shunichiro Ito, Masayuki Gon, Kazuo Tanaka, Yoshiki Chujo
DOI: 10.1039/D1PY01170G
Structure–property relations of amphiphilic poly(furfuryl glycidyl ether)-block-poly(ethylene glycol) macromonomers at the air–water interface
Alexander Holm, Alexander Southan, Curtis W. Frank
DOI: 10.1039/D0PY00697A
Mechanically robust and reprocessable imine exchange networks from modular polyester pre-polymers
Rachel L. Snyder, Claire A. L. Lidston, Guilhem X. De Hoe, Maria J. S. Parvulescu, Marc A. Hillmyer, Geoffrey W. Coates
DOI: 10.1039/C9PY01957J
Dicarboxylic acid-epoxy vitrimers: influence of the off-stoichiometric acid content on cure reactions and thermo-mechanical properties
Jonny J. Blaker, Constantinos Soutis, François Tournilhac, Matthieu Gresil
DOI: 10.1039/D0PY00342E
Chiral amines as initiators for ROP and their chiral induction on poly(2-aminoisobutyric acid) chains
Matthias Rohmer, Özgün Ucak, Rahul Fredrick, Wolfgang H. Binder
DOI: 10.1039/D1PY01021B
Effect of polymerisation by microwave on the physical properties of molecularly imprinted polymers (MIPs) specific for caffeine
Heli A. Brahmbhatt, Alexander Surtees, Cavan Tierney, Oluwabukunmi A. Ige, Elena V. Piletska, Thomas Swift
DOI: 10.1039/D0PY00921K
Aqueous copper-mediated reversible deactivation radical polymerization (RDRP) utilizing polyetheramine derived initiators‡
Jirui Zhang, Evelina Liarou, James Town, Yongguang Li, Alan M. Wemyss, David M. Haddleton
DOI: 10.1039/D0PY00555J
Photo-switchable smart superhydrophobic surface with controllable superwettability
Xiaoyan Yang, Haibao Jin, Xinfeng Tao, Binbin Xu, Shaoliang Lin
DOI: 10.1039/D1PY00984B
Post-polymerization modification of polybenzoxazines with boronic acids supported by B–N interactions
Yuki Tsukamoto, Jumpei Kida, Daisuke Aoki, Hideyuki Otsuka
DOI: 10.1039/D1PY00657F
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.
![5'-Fluoro-[2,3'-biindolinylidene]-2',3-dione structure 5'-Fluoro-[2,3'-biindolinylidene]-2',3-dione structure](https://static.chemtradehub.com/structs/251/251903-00-1-9cb1.webp)

![1-{3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-2,3-dihydroxy-1-propanone structure 1-{3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-2,3-dihydroxy-1-propanone structure](https://static.chemtradehub.com/structs/122/1226872-27-0-e037.webp)

![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)