The effect of anions on noncovalent interactions in model clusters of chalcogen-containing (CH3)2X (X = O, S, Se) molecules
文献情報
A computational study of F−⋯(CH3)2X⋯YF (X = O, S, Se; Y = F, H) triads, with F− bound to the protons of the two methyl groups, found significant enhancement of the X⋯Y interactions relative to the neutral (CH3)2X⋯YF dyads, more so for the X⋯F than the X⋯H interaction. A subsequent model study of anionic F−⋯(CH3)2O⋯YZ (YZ = HF, CH3F, SiH3F, GeH3F, NF3, OF2, F2, ClF) triads revealed a similar enhancement of all O⋯Y noncovalent interactions. The relative stabilities and associated properties of the O⋯Y σ-hole interactions were rationalized using the electronegativity difference between O and Y. Very strongly bound Z−⋯(CH3)2X–F2 (Z = F, Cl, Br; X = S, Se) clusters were also predicted and involve interactions between the anion Z−, Lewis base (CH3)2X and two F atoms sandwiching the central X atom to form a nearly linear F–X–F axis.
関連文献
Transition-metal-free direct C-3 alkylation of quinoxalin-2(1H)-ones with ethers
Jinwei Yuan, Junhao Fu, Jihong Yin, Zhenhua Dong, Yongmei Xiao, Pu Mao
DOI: 10.1039/C8QO00731D
A new dehydrogenative [4 + 1] annulation between para-quinone methides (p-QMs) and iodonium ylides for the synthesis of 2,3-dihydrobenzofurans
Yan-Jie Xiong, Shao-Qing Shi, Wen-Juan Hao, Shu-Jiang Tu, Bo Jiang
DOI: 10.1039/C8QO00950C
The CASE 2014 symposium: Catalysis and sensing for our environment, Xiamen 7th–9th November 2014
John S. Fossey, William D. G. Brittain
DOI: 10.1039/C4QO90045F
N-(2-Fluoro-2,2-dinitroethyl)azoles: a novel assembly of diverse explosophoric building blocks for energetic compound design
Nadezhda V. Palysaeva, Irina A. Vatsadze, Kyrill Yu. Suponitsky, Dmitry E. Dmitriev, Aleksei B. Sheremetev
DOI: 10.1039/C8QO01173G
Cyanofluorination of vinyl ethers enabled by electron donor–acceptor complexes
Jia-Li Liu, Ze-Fan Zhu
DOI: 10.1039/C8QO01143E
Long distance unconjugated agostic-assisted 1,5-H shift in a Ru-mediated Alder-ene type reaction: mechanism and stereoselectivity
Chunhui Shan, Kangbao Zhong, Xiaotian Qi, Dongdong Xu, Ling-Bo Qu, Ruopeng Bai
DOI: 10.1039/C8QO00699G
Electrochemical synthesis of 7-membered carbocycles through cascade 5-exo-trig/7-endo-trig radical cyclization
Hao Long, Jinshuai Song, Hai-Chao Xu
DOI: 10.1039/C8QO00803E
Cationic iridium-catalyzed C–H alkylation of 2-substituted pyridine N-oxides with acrylates‡
Hideaki Takano
DOI: 10.1039/C4QO00355A
Palladium-catalyzed denitrogenative cycloadditions and alkenylations of benzotriazoles with alkynes
Yuanhao Wang, Zhiguo Wang, Xuewei Chen
DOI: 10.1039/C8QO00778K
こちらもおすすめ
4'-ブロモビフェニル-3-メトークシーディ.ActionBarはどのように保存すればよいですか?
4'-ブロモビフェニル-3-メトークシーディ.ActionBarは、冷暗所で、直射日光を避け、密栓の容器に保存し、遠隔場所に保管してください。温度は常温(0〜2...
2-異丙基フェニルヒドラジン塩酸塩とは何ですか?
2-異丙基フェニルヒドラジン塩酸塩は、CAS番号58928-82-8を有する化合物で、構造式はC11H14N2HClです。これは塩基性化合物であり、水に溶けやす...
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンを取り扱う際の実験室安全事項は何ですか?
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンは取り扱いに注意が必要です。PPEとして防塵マスク、ゴーグル、手袋を使用し、ドラフトチャンバーを...
去甲基雷贝拉唑硫醚はどのように合成されますか?
去甲基雷贝拉唑硫醚は、ベンジミダゾール硫化物と3-メチル-4-ピリジノールの反応によって合成されます。具体的には、2-チオキシドベンジミダゾールと3-メチル-4...
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは安全ですか?
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは、毒性や刺激性の実験データに基づき、適切な取扱いと防護措置を講じることで安全に使用できます。...
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚の物理化学的性質は何ですか?
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚のCAS番号は86259-89-4です。この化合物は無色の液体で、分子量は約724.8です。高濃度では溶血性が報告されており...
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環はどのように保存すればよいですか?
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環は、室温で暗い場所に保管し、直射日光から遠ざけ、容器は密閉状態で保存してくだ...
6-アミノ-5-クロロ-2-シクロプロピルピリミジンカルボン酸の代替品はありますか?
この化合物の代替品には、ピロリミジン酸やその類似物、またピロリミジンカルボン酸の他の異性体があります。これらの代替品は、特定の化学反応や目的に応じて選択すること...
5-クロロベンゾ[1,3]二オキセイン-4-アミンに適用される法規ガイドラインは何ですか?
5-クロロベンゾ[1,3]二オキセイン-4-アミンはCAS番号379228-45-2に該当します。この化合物はGHS分類でH314(接触により急性毒性がある)と...
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.













![Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure](https://static.chemtradehub.com/structs/313/313490-90-3-dd15.webp)
