Structure of hydrated clusters of dibenzo-18-crown-6-ether in a supersonic jet—encapsulation of water molecules in the crown cavity
文献信息
Ryoji Kusaka, Yoshiya Inokuchi, Takayuki Ebata
The structure of dibenzo-18-crown-6-ether (DB18C6) and its hydrated clusters has been investigated in a supersonic jet. Two conformers of bare DB18C6 and six hydrated clusters (DB18C6–(H2O)n) were identified by laser-induced fluorescence, fluorescence-detected UV–UV hole-burning and IR–UV double-resonance spectroscopy. The IR–UV double resonance spectra were compared with the IR spectra obtained by quantum chemical calculations at the B3LYP/6-31+G* level. The two conformers of bare DB18C6 are assigned to “boat” and “chair I” forms, respectively, among which the boat form is dominant. All the six DB18C6–(H2O)nclusters with n = 1–4 have a boat conformation in the DB18C6 part. The water molecules form a variety of hydration networks in the boat–DB18C6 cavity. In DB18C6–(H2O)1, a water molecule forms the bidentate hydrogen bond with the O atoms adjacent to the benzene rings. In this cluster, the water molecule is preferentially hydrogen bonded from the bottom of boat–DB18C6. In the larger clusters, the hydration networks are developed on the basis of the DB18C6–(H2O)1cluster.
期刊推荐

Journal of Physics and Chemistry of Solids

Pharmacological Reviews

Organic Preparations and Procedures International

Nature

Proceedings of the National Academy of Sciences of the United States of America

Journal of Catalysis

Science Progress

Journal of Medicinal Chemistry

Fibre Chemistry

Journal of Organometallic Chemistry
相关文献
Hollow anatase TiO2 tetrakaidecahedral crystals with an active {001}/{110} redox interface toward high-performance photocatalytic activity
Liming Sun, Yaya Yuan, Xiaoxiao He, Wenwen Zhan, Dong Li, Yanli Zhao, Xiao-Jun Wang, Xiguang Han
DOI: 10.1039/D3SC04328B
Oxidative cleavage of ketoximes to ketones using photoexcited nitroarenes
Lucas T. Göttemann, Stefan Wiesler, Richmond Sarpong
DOI: 10.1039/D3SC05414D
(C5H6.16N2Cl0.84)(IO2Cl2): a birefringent crystal featuring unprecedented (IO2Cl2)− anions and π-conjugated organic cations
Chun-Li Hu
DOI: 10.1039/D3SC05770D
Small molecular adjuvants repurpose antibiotics towards Gram-negative bacterial infections and multispecies bacterial biofilms
Rajib Dey, Sudip Mukherjee, Riya Mukherjee
DOI: 10.1039/D3SC05124B
New light on the imbroglio surrounding the C8H +6 isomers formed from ionized azulene and naphthalene using ion–molecule reactions
Corentin Rossi, Giel Muller, Sandesh Gondarry, Paul M. Mayer, Ugo Jacovella
DOI: 10.1039/D3SC03015F
Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space
Abhijit Chatterjee, Joy Chatterjee, Subrahmanyam Sappati, Riteeka Tanwar, Madan D. Ambhore, Habibul Arfin, Rintu M. Umesh, Mayurika Lahiri, Pankaj Mandal, Partha Hazra
DOI: 10.1039/D3SC04280D
Selective chiral dimerization and folding driven by arene–perfluoroarene force
Qiuhong Cheng, Aiyou Hao, Pengyao Xing
DOI: 10.1039/D3SC05212E
Lewis acid catalysed polymerisation of cyclopentenone
Deepamali Dissanayake, Alysia Draper, Neelofur Jaunnoo, Joris J. Haven, Craig Forsyth, Alasdair I. McKay, Tanja Junkers, Dragoslav Vidović
DOI: 10.1039/D3SC05186B
Facile synthesis of 1,2-aminoalcohols via α-C–H aminoalkylation of alcohols by photoinduced hydrogen-atom transfer catalysis
Joaquim Caner, Akira Matsumoto
DOI: 10.1039/D3SC05305A
Exo-cage catalysis and initiation derived from photo-activating host–guest encapsulation
Rebecca L. Spicer, Helen M. O'Connor, Yael Ben-Tal, Hang Zhou, Patrick J. Boaler, Fraser C. Milne, Euan K. Brechin, Guy. C. Lloyd-Jones, Paul J. Lusby
DOI: 10.1039/D3SC04877B
您可能还喜欢
5-氯咪唑并[1,2-c]嘧啶(CAS号:1208086-02-5)适用哪些法规指南?
5-氯咪唑并[1,2-c]嘧啶需遵循多项法规指南,包括但不限于GHS(全球化学品统一分类和标签制度),用于危险品的分类和标签。此外,根据其用途,还需遵循REAC...
3-磺丙基十六烷基二甲基铵(CAS号:2281-11-0)应用于哪些行业?
3-磺丙基十六烷基二甲基铵广泛应用于医药、聚合物、传感器和半导体等领域。在医药行业,它作为乳化剂和稳定剂用于制备药物制剂;在聚合物行业中,作为增塑剂和抗静电剂;...
(R)-1-苄氧羰基-2-苄基哌嗪盐酸(CAS号:1217753-37-1)应用于哪些行业?
(R)-1-苄氧羰基-2-苄基哌嗪盐酸主要应用于医药、有机合成等行业。它作为药物合成中的中间体,具有重要的应用价值。此外,该化合物还可用于聚合物合成、传感器制造...
什么是Benzo[c][1,2,5]thiadiazole-5,6-dithiol(CAS号:127498-45-7)?
Benzo[c][1,2,5]thiadiazole-5,6-二硫醇是一种含硫的有机化合物,具有独特的化学结构。该化合物的分子式为C8H5NOS4,分子量为22...
处理(5-氯-2-甲基吲哚-3)-乙酸(CAS号:19017-52-8)时应注意哪些实验室安全事项?
处理(5-氯-2-甲基吲哚-3)-乙酸时应佩戴防护眼镜和手套,保护皮肤和眼睛。通风橱应开启以确保良好的通风。如果不慎接触皮肤或眼睛,应立即用大量清水冲洗并寻求医...
在合成中是否有生物素亚砜(CAS号:3376-83-8)的替代品?
在合成中,生物素亚砜的替代品包括生物素、生物素硫代半缩醛等。生物素硫代半缩醛作为生物素的衍生物,具有相似的化学性质,但在某些反应中可能表现出不同的行为。选择替代...
在合成中是否有(4-氟四氢-2H-吡喃-4-基)甲醇(CAS号:883442-46-4)的替代品?
在合成过程中,可以考虑使用含有类似结构的化合物作为替代品,例如4-氟-2-羟基-1,3-二氧戊环或其他含有相应氟原子的四氢呋喃衍生物。这些化合物在化学性质上与目...
2,3-二氢吡咯并[1,2-C]嘧啶-1,4-二酮(CAS号:223432-94-8)安全吗?
2,3-二氢吡咯并[1,2-C]嘧啶-1,4-二酮在处理时需要适当的安全措施。它属于一般化学品,虽然相对稳定,但在高温或强酸强碱条件下可能分解或发生化学反应。建...
如何储存反式-3-庚烯(CAS号:14686-14-7)?
反式-3-庚烯应储存在阴凉、通风良好的地方,避免阳光直射和高温。储存容器应密封,放置在温度不超过25℃的环境中,并远离火源和热源。建议使用耐腐蚀的容器,并确保良...
1-乙酰基-1H-吲哚-6-甲腈(CAS号:1017791-09-1)安全吗?
1-乙酰基-1H-吲哚-6-甲腈的毒性较低,但在操作时仍需谨慎。使用时应避免吸入其粉尘或烟雾,避免皮肤接触,佩戴防护眼镜和手套。
来源期刊
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.




