Three centered hydrogen bonds of the type CO⋯H(N)⋯X–C in diphenyloxamide derivatives involving halogens and a rotating CF3 group: NMR, QTAIM, NCI and NBO studies
文献情報
Abhishek Shahi, E. Arunan
The existence of three centered CO⋯H(N)⋯X–C hydrogen bonds (H-bonds) involving organic fluorine and other halogens in diphenyloxamide derivatives has been explored by NMR spectroscopy and quantum theoretical studies. The three centered H-bond with the participation of a rotating CF3 group and the F⋯H–N intramolecular hydrogen bonds, a rare observation of its kind in organofluorine compounds, has been detected. It is also unambiguously established by a number of one and two dimensional NMR experiments, such as temperature perturbation, solvent titration, 15N–1H HSQC, and 19F–1H HOESY, and is also confirmed by theoretical calculations, such as quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO) and non-covalent interaction (NCI).
おすすめジャーナル
関連文献
Evaluation of DNA–protein complex structures using the deep learning method
Chengwei Zeng, Yiren Jian, Chen Zhuo, Anbang Li, Chen Zeng, Yunjie Zhao
DOI: 10.1039/D3CP04980A
Research on structural strengthening technology for regenerative denitration catalysts
Dongliang Ji, Dongxue Jiang, Yang Li, Huan Zhang, Haiyun Zhou, Zhaoqin Huang, Jianzhong Zhu
DOI: 10.1039/D3CP04214F
Direct thermodynamic characterization of solid-state reactions by isothermal calorimetry
Marija Cvetnić, Robert Šplajt, Edi Topić, Mirta Rubčić, Nikola Bregović
DOI: 10.1039/D3CP03933A
Optimization and kinetics of crown ether-based hydroxyl-rich organic polymers for sustainable CO2 fixation and iodine vapor adsorption
Ningning Li, Yuhang Zhang, Xuanbo Liu, Xionglei Wang, Zheng Zhu, Balaji Panchal, Shenjun Qin
DOI: 10.1039/D3SE01298K
Hydrodeoxygenation of isoeugenol in continuous mode using bifunctional Pt-Beta 25-binder catalysts for renewable jet fuel production
Mark E. Martínez-Klimov, Olha Yevdokimova, Päivi Mäki-Arvela, Jennifer Cueto, Nataliya Shcherban, Zuzana Vajglová, Kari Eränen, Dmitry Yu. Murzin
DOI: 10.1039/D3SE01061A
Modulating CsPbBr3 nanocrystals encapsulated in PCN-224(Zr) for boosting full-spectrum-driven CO2 reduction: S-scheme transfer, photothermal-synergistic effect, and DFT calculations
Yan-He Chen, Jin-Qiu Shen, Xiao-Lu Chen, Luobing Tang, Na Zhang, Jian-Yong Zhang, Zhen-Jiang Liu
DOI: 10.1039/D3SE01029E
Degradation of NTO induced by superoxide and hydroperoxyl radicals: a comprehensive DFT study
Liudmyla K. Sviatenko, Jerzy Leszczynski
DOI: 10.1039/D3CP05603A
Quantum phase transitions in skewed ladder systems
Sambunath Das, Dayasindhu Dey, Rajamani Raghunathan, Zoltan G. Soos, Manoranjan Kumar, S. Ramasesha
DOI: 10.1039/D3CP04179D
Exploring the structural stability and electrochemical performance of B doped T-graphene nanotubes from first-principles calculations
Ruyan Zhang, Yuhua Hou, Xialei Guo, Xinyu Li, Wei Li, Xiaoma Tao, Youlin Huang
DOI: 10.1039/D3CP04143C
Flexible piezo-resistive strain sensors using all-polydimethylsiloxane based hybrid nanocomposites for wearable electronics
Rajib Mahato, Gaurav Purohit
DOI: 10.1039/D3CP04158A
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.










![N-[(9Z)-9-Octadecen-1-yl]-1,3-propanediamine structure N-[(9Z)-9-Octadecen-1-yl]-1,3-propanediamine structure](https://static.chemtradehub.com/structs/717/7173-62-8-d43e.webp)



