Appraising the relative strengths of C–H⋯OC and N–H⋯OC interactions from cis-N-methylacetamide multimers
文献情報
Simon Mathieu, Georges Trinquier
The strength of C–H⋯OC interactions relative to regular N–H⋯OC hydrogen bonds is estimated from DFT quantum calculations on multimers of cis-N-methylacetamide (NMA). Assuming transferable hydrogen-bond increments, treatment of various constraint-free NMA dimers and trimers enables us to provide statistical values for (i) the direct energy difference between the two kinds of interaction (calculated around 5 kcal mol−1), and (ii) their associated binding energies, hence the ratio of their strengths. Combining the binding energies with other critically-analyzed observables, a relative strength of about 20%—say no more than one fifth—is finally proposed.
おすすめジャーナル

Physical Chemistry Chemical Physics

CrystEngComm

Faraday Discussions

European Journal of Organic Chemistry

Environmental Toxicology and Pharmacology

Angewandte Chemie International Edition

Foundations of Chemistry

Lab on a Chip

Journal of Enzyme inhibition and Medicinal Chemistry

Mini-Reviews in Medicinal Chemistry
関連文献
Asymmetric permanganate dihydroxylation of enoates: substrate scope, mechanistic insights and application in bicalutamide synthesis
Peilong Gu, Shuangshuang Wang, Xiangxiang Wen, Jinxin Tian, Chao Wang, Lili Zong, Choon-Hong Tan
DOI: 10.1039/D3QO01729J
Photocatalytic formation of P–S bonds via CdSeS/CdZnS quantum dots under visible light irradiation
Zi-Jun Lei, Yue-Yue Zhang, Hui-Ling Lu, Fu-Gang Zhao, Jian-Hai Zhou, Xiaogang Peng
DOI: 10.1039/D3QO01560B
Direct access to carbamates via acylation of arylamines with dialkyl azodicarboxylates under metal-free conditions
Liangxin Fan, Mengyang He, Xinyuan Liu, Fangyu He, Lulu Wu, Guoyu Yang, Zhenliang Pan, Lijun Shi, Caixia Wang, Cuilian Xu
DOI: 10.1039/D3OB01437A
Cu-catalyzed arylation of S-tosyl peptides with arylboronic acids
Junjie Ying, Jingrong Huang, Chenguang Liu, Fa-Jie Chen
DOI: 10.1039/D3QO01534C
Correction: A facile, one-pot reductive alkylation of aromatic and heteroaromatic amines in aqueous micellar media: a chemoenzymatic approach
Ganesh Sambasivam, Karthikeyan Sivashanmugam
DOI: 10.1039/D3OB90144K
N-heterocyclic nitrenium charge transfer catalysis via inner-sphere electron transfer in concert with halogen-atom dissociation
Chao-Shen Zhang, Chang-Zhen Fang, Liang Yi, Chen Zhu, Magnus Rueping
DOI: 10.1039/D3QO01779F
Porphyrin- and Bodipy-helicene conjugates: syntheses, separation of enantiomers and chiroptical properties
Vincent Silber, Marion Jean, Nicolas Vanthuyne, Natalia Del Rio, Paola Matozzo, Jeanne Crassous, Romain Ruppert
DOI: 10.1039/D3OB01459B
Photoredox-catalyzed intramolecular oxy- and aminoacylation of alkenes with acyl oxime esters: facile synthesis of acylated saturated heterocycles
Min Wang, Liang-Chen Ren, Yu-Rui Jian, Xin-Yu Fu, Hong-Yu Zheng, Xiao Zha
DOI: 10.1039/D3QO01659E
Access to disulfides through ligand-controlled nickel-catalyzed dithiosulfonate and alkyl halides
Wang Chen, Xin-yu Liu, Yi-Fan Jiang, Weidong Rao, Shu-Su Shen, Zhao-Ying Yang, Shun-Yi Wang
DOI: 10.1039/D3QO01868G
こちらもおすすめ
H-Leu-Ser-Lys-Leu-OH trifluoroacetate saltに適用される法規ガイドラインは何ですか?
CAS番号162559-45-7のH-Leu-Ser-Lys-Leu-OH trifluoroacetate saltは、GHS( Chemicals Clas...
Trimethyltin Chlorideの物理化学的性質は何ですか?
CAS番号1066-45-1のトリメチルチリドは、白色結晶性粉末で、分子量は297.77です。この化合物は水にわずかに溶けますが、酢酸、エタノール、ジエチルエー...
ニコール酸化物水和物の主な用途は何ですか?
ニコール酸化物水和物は、主に金属分離、研磨剤、酸化剤、染料製造の原料として利用されます。また、電気化学製品、触媒、分析化学の分野でも広く使用されています。
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際の実験室安全事項は何ですか?
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際は、PPE(防護服、ゴーグル、マスク、手袋)を使用する必要があります。ドラフトチャンバ...
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは安全ですか?
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは一般的に安全とは言えません。取扱いには注意が必要で、直接的な皮膚接触や吸入は避けてください。
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯はどの業界で使用されていますか?
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯は医薬業界、ポリマー業界、センサー業界、半導体業界で使用されています。特に、光触媒や蛍光材料として利用されています...
2,3,5,6-四氯-4-ピリジンスチオールを取り扱う際の実験室安全事項は何ですか?
2,3,5,6-四氯-4-ピリジンスチオールは非常に毒性があり、皮膚や粘膜に刺激を与える可能性があります。取り扱う際には、ゴーグル、ゴム手袋、防塵マスクを着用し...
TG 4-155はどのように合成されますか?
TG 4-155は、2-(2-メチル-1H-インドン-1-イル)エチルアミドと3,4,5-トリメトキシフェノールを反応させ、選択性的に合成できます。一般的には、...
エチルヒドロキシキニリン-6-カルボキシ酸は適用される法規ガイドラインは何ですか?
エチルヒドロキシキニリン-6-カルボキシ酸のCAS番号1261631-01-9は、GHS分類の第2クラスの腐食物質(皮膚に強い腐食性)に分類されます。また、EU...
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.
![L-Lysine,N6-[2-[[(1,1-dimethylethoxy)carbonyl]amino]benzoyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- structure L-Lysine,N6-[2-[[(1,1-dimethylethoxy)carbonyl]amino]benzoyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- structure](https://static.chemtradehub.com/structs/159/159322-59-5-c046.webp)


![N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure](https://static.chemtradehub.com/structs/673/67381-52-6-877f.webp)
