Sulfur hydrogen bonding and internal dynamics in the monohydrates of thenyl mercaptan and thenyl alcohol
文献信息
Marcos Juanes, Rizalina Tama Saragi, Ruth Pinacho, José E. Rubio, Alberto Lesarri
The monohydrates of thenyl alcohol and thenyl mercaptan have been probed in a supersonic jet expansion using chirped-pulse and Fabry–Perot Fourier-transform microwave spectroscopy. The rotational spectra revealed a single isomer for each of the dimers. The thenyl alcohol hydrate is stabilized by an O–H⋯Ow hydrogen bond between the alcohol and water, with water acting as a proton acceptor and additionally engaging in an Ow–H⋯π interaction with the thenyl ring. Conversely, water behaves as a proton donor in the thenyl mercaptan hydrate, linking to the thiol group though an Ow–H⋯S hydrogen bond and secondary Ow–H⋯π interactions with the ring. In both dimers water retains internal mobility, as tunneling doublings in the spectrum confirm an internal rotation motion of water inside the cluster. The experimental results have been complemented with density-functional-theory molecular orbital calculations, binding energy decomposition and a topological analysis of the electronic density, providing a comparative description of the effects of hydrogen bonding of water to the alcohol and thiol groups in the dimers, relevant to understand hydrogen bonding to sulfur centers.
相关文献
Efficient visible light-active N-doped TiO2 photocatalysts by a reproducible and controllable synthetic route
Suil In, Alexander Orlov, Felipe García, Mintcho Tikhov, Dominic S. Wright, Richard M. Lambert
DOI: 10.1039/B610316B
Mechanism for the elimination of aromatic molecules from polyenes in tandem mass spectrometry
Ernani Pinto, Pio Colepicolo, Paul J. Gates
DOI: 10.1039/B609672G
Azacalix[4]arene cation radicals: spin-delocalised doublet- and triplet-ground states observed in the macrocyclic m-phenylene system connected with nitrogen atoms
Koichi Ishibashi, Hirohito Tsue, Naoko Sakai, Satoshi Tokita, Kazuhiro Matsui, Jun Yamauchi, Rui Tamura
DOI: 10.1039/B801127C
A mechanistic rationalization of unusual kinetic behavior in proline-mediated C–O and C–N bond-forming reactions
Suju P. Mathew, Martin Klussmann, Hiroshi Iwamura, David H. Wells, Jr., Alan Armstrong
DOI: 10.1039/B609926B
Vinyl and ring-opening metathesis polymerization of norbornene with novel half-sandwich iridium(iii) complexes bearing hydroxyindanimine ligands
Xia Meng, Guang-Rong Tang, Guo-Xin Jin
DOI: 10.1039/B803382J
Silver-catalyzed hydrosilylation of aldehydes
Bradley M. Wile, Mark Stradiotto
DOI: 10.1039/B609679D
An efficient and reusable carbon-supported platinum catalyst for aerobic oxidation of alcohols in water
Yun Hau Ng, Shigeru Ikeda, Takashi Harada, Yoshihiro Morita, Michio Matsumura
DOI: 10.1039/B803912G
Activation of P5R5 (R = Ph, Et) by a Rh-β-diketiminate complex
Stephen J. Geier, Douglas W. Stephan
DOI: 10.1039/B803277G
Interfacial layer interactions: their effects on synclinic and anticlinic smectic mesophase behaviour in liquid crystals
Stephen J. Cowling, John W. Goodby
DOI: 10.1039/B610154B
您可能还喜欢
如何储存1,2-环己二酮环乙缩醛(CAS号:4746-96-7)?
1,2-环己二酮环乙缩醛应储存在阴凉、干燥、通风良好的地方,避免阳光直射。建议使用密封容器保存,并保持环境温度在室温范围内,远离火源和热源。
Ecopladib(CAS号:381683-92-7)的市场或研究趋势如何?
Ecopladib作为一种新型的药物,主要应用于治疗高胆固醇等疾病。目前,市场和研究趋势显示,Ecopladib因其独特的药理作用而受到关注。随着对心血管疾病治...
2,3-Dimethyl-3H-imidazo[4,5-c]pyridine(CAS号:52538-09-7)通常如何合成?
2,3-二甲基-3H-咪唑[4,5-c]吡啶通常通过咪唑和2,3-二甲基吡啶的缩合反应合成。具体来说,将咪唑和2,3-二甲基吡啶在适当的溶剂中进行加热或加压反应...
2,3,4,5-tetrahydro-1H-3-苯并氮杂环;盐酸盐(CAS号:17379-01-0)的市场或研究趋势如何?
该化合物在药物化学和有机合成中有一定的应用。近年来,随着对新型药物化合物的需求增加,该化合物的研究趋势主要集中在探索其生物活性,尤其是其在神经系统疾病治疗中的潜...
如何储存盐酸甘氨酸丁酯(CAS号:13048-99-2)?
盐酸甘氨酸丁酯应储存在阴凉、干燥、通风良好的地方,避免阳光直射和高温环境,温度应控制在25℃以下。储存容器应密封,避免与空气中的水分和酸性物质接触,以防发生水解...
什么是2-Iodo-N,N-dimethylbenzamide(CAS号:54616-46-5)?
2-碘-N,N-二甲基苯胺是一种有机化合物,化学名为2-Iodo-N,N-dimethylbenzamide。其分子式为C<sub>9</sub>H<sub>1...
5-溴-2-(4H-1,2,4-三唑-4-基)吡啶(CAS号:959240-99-4)的市场或研究趋势如何?
随着医药、农药和新材料领域的发展,该化合物作为关键中间体的应用日益增多。特别是在药物合成中,由于其独特的化学性质,可以用于合成多种药物分子。未来的研究趋势可能集...
2,4-二溴-6-三氟甲基嘧啶(CAS号:785778-00-9)通常如何合成?
2,4-二溴-6-三氟甲基嘧啶通常通过溴化反应合成。首先,将6-三氟甲基嘧啶与溴化剂(如液溴)在适当的溶剂(如二氯甲烷、四氢呋喃)中反应,加入适当的催化剂(如四...
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.














![1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure 1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure](https://cnstatic.chemtradehub.com/structs/143/1434747-57-5-fc0d.webp)