Static and dynamic structures of halogenated dimethyl ether radical cations: An EPR and MO study
文献信息
Yoshiteru Itagaki, Peng Wang, Nobuyuki Isamoto, Masaru Shiotani, Akinori Hasegawa, Magnus Jansson, Sten Lunell
The EPR spectra of the radical cations of CH3OCH2F and CH3OCH2Cl generated in CF3CCl3 matrices by ionizing radiation at 77 K were fully analyzed with the help of their selectively deuterated compounds. The spectra were analyzed in terms of hyperfine coupling constants (hfcc) to the 1H nuclei in the CH3 and CH2X (X = F, Cl) groups. Based on the EPR results combined with ab initio and DFT MO calculations, the conformation of the cations was determined; the halogen atom preferentially occupies a position in the molecular C–O–C plane which is perpendicular to the unpaired electron orbital of the central oxygen and the C–O–C–Cl framework has a geometry corresponding to a cis conformation. The temperature-dependent EPR spectra for CH3OCH2Cl+ in CF3CCl3 observed between 50 K and 100 K were analyzed in terms of a three-site chemical exchange model among the three protons, caused by CH3 group rotation. The observed activation energy for the rotation, 3.3 ± 0.5 kJ mol−1, is in reasonable agreement with the value calculated for the potential barrier of the rotation.
相关文献
Role of polymer interactions in core–shell filaments in the mechanical properties of 3D printed objects
Jia-Ruey Ai, Seokhoon Jang, Wyatt Fink, Seong H. Kim, Bryan D. Vogt
DOI: 10.1039/D3LP00168G
Activating iodine redox by enabling single-atom coordination to dormant nitrogen sites to realize durable zinc–iodine batteries
Jisung Lee, Wooseok Lee, Seungho Back, Seung Yeop Yi, Seongseop Kim, Joonhee Moon, Dong-Yeun Koh, Kyeounghak Kim, Seoin Back, Jinwoo Lee
DOI: 10.1039/D3EY00228D
Unravelling the influence of side-chain symmetry on device performance: insights from isoindigo-based polymers in thin-film transistors
Anita Hu, Audithya Nyayachavadi, Max Weires, Garima Garg, Sihong Wang, Simon Rondeau-Gagné
DOI: 10.1039/D3LP00104K
Thermoresponsive polymers with LCST transition: synthesis, characterization, and their impact on biomedical frontiers
Yichun Yuan, Konpal Raheja, Nathalie B. Milbrandt, Sophia Beilharz, Steffy Tene, Solomon Oshabaheebwa, Anna Cristina S. Samia, Metin Karayilan
DOI: 10.1039/D3LP00114H
Global essay competition: Young Voices in the Chemical Sciences for Sustainability
DOI: 10.1039/D3SU90053C
A first estimate of blue carbon associated with oil & gas industry marine infrastructure
Abigail J. Davies, Astley Hastings
DOI: 10.1039/D3VA00204G
Identification and functional characterization of novel plant UDP-glycosyltransferase (LbUGT72B10) for the bioremediation of 3,4-dichloroaniline
Valeria Della Gala, Ditte Hededam Welner
DOI: 10.1039/D3SU00220A
Microplastic distribution and ecological risks: investigating road dust and stormwater runoff across land uses
S. M. Alamgir Kabir, Muhammed A. Bhuiyan, Guomin Zhang, Biplob Kumar Pramanik
DOI: 10.1039/D3VA00128H
A poly(2-ethylaniline) blend membrane for vanadium redox flow batteries
Bhavana Bhatt
DOI: 10.1039/D3LP00152K
您可能还喜欢
什么是5-Fluoro-4-iodo-2-methylaniline(CAS号:307306-08-7)?
5-氟-4-碘-2-甲氨基苯属于芳香族化合物,其分子式为C8H7FN2I。该化合物具有一定的反应活性,在有机合成和药物化学领域有一定的应用。
4-氟-3-硝基三氟甲苯(CAS号:367-86-2)通常如何合成?
4-氟-3-硝基三氟甲苯通常通过将三氟甲基苯在酸性条件下催化氧化为三氟甲基硝基苯,然后进行氟化反应得到目标化合物。该过程需要使用催化剂,如三氟乙酸,反应产率较高...
6-氯-9-(2,3,5-三苯甲酰氧基-2-C-甲基-beta-D-呋喃核糖基)-9H-嘌呤(CAS号:205171-05-7)的物理化学性质是什么?
该化合物为白色至类白色晶体,分子量约为1046.95。它在水中几乎不溶,在有机溶剂如乙腈和甲醇中具有一定的溶解性。该化合物具有良好的化学稳定性和生物活性。
如何储存6-氟喹啉-4-羧酸(CAS号:220844-73-5)?
6-氟喹啉-4-羧酸应储存在阴凉、干燥、通风良好的地方,避免阳光直射。储存在密闭容器中,避免与空气中的水分接触。储存温度应控制在室温以下,避免高温。
(2S,2'S,3S,3'S)-3,3'-di-tert-butyl-4,4'-bis(2,6-dimethoxyphenyl)-2,2',3,3'-tetrahydro-2,2'-bibenzo[d][1,3]oxaphosphole(CAS号:1435940-21-8)通常如何合成?
该化合物通常通过芳香族化合物的亲核取代反应合成,首先将2,6-二甲氧基苯基引入到双环结构中,然后通过特定条件下的还原或氧化反应引入二叔丁基。反应过程中使用了钯作...
如何储存KY02111(CAS号:1118807-13-8)?
KY02111应储存于阴凉、干燥、通风良好的地方,避免阳光直射和高温环境。应使用合适的密闭容器储存,并确保容器密封良好,防止水分和潮气进入。在储存期间,应注意检...
如何储存4-(4-氯苯氧基)丁酸乙酯(CAS号:59227-79-1)?
4-(4-氯苯氧基)丁酸乙酯应储存在阴凉、干燥、通风良好的地方,远离火源和热源。避免阳光直射,防止容器破裂导致泄漏。储存时应保持容器密封,避免与空气中的水蒸气接...
4-庚基苯乙酮(CAS号:37593-03-6)安全吗?
4-庚基苯乙酮相对安全,但在使用和储存时仍需注意。应避免吸入其蒸气,避免皮肤接触,使用时需佩戴防护眼镜和手套。储存时应远离火源和热源,保持容器密封,放置于阴凉、...
什么是乙基2-氨基-4-(3-溴苯基)噻吩-3-羧酸乙酯(CAS号:438218-48-5)?
乙基2-氨基-4-(3-溴苯基)噻吩-3-羧酸乙酯是一种有机化合物,分子式为C16H12BrN2O2S。它是一种含有噻吩环、氨基、溴苯基和羧酸酯结构的化合物。这...
什么是(9ci)-2-氨基-6-甲基-苯甲酰胺(CAS号:1885-31-0)?
(9ci)-2-氨基-6-甲基-苯甲酰胺是一种化学化合物,其英文名称为2-Amino-6-methylbenzamide,CAS号为1885-31-0。该化合物...
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.










![(2S)-2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-4-pentynoic acid structure (2S)-2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-4-pentynoic acid structure](https://cnstatic.chemtradehub.com/structs/630/63039-48-5-b66d.webp)

![2,2'-{2,2-Propanediylbis[(2,6-dibromo-4,1-phenylene)oxy]}diethanol structure 2,2'-{2,2-Propanediylbis[(2,6-dibromo-4,1-phenylene)oxy]}diethanol structure](https://cnstatic.chemtradehub.com/structs/416/4162-45-2-b3d6.webp)

![N-[(E)-Phenylmethylene]benzenesulfonamide structure N-[(E)-Phenylmethylene]benzenesulfonamide structure](https://cnstatic.chemtradehub.com/structs/139/13909-34-7-8167.webp)