The reactivity of CO2 with K atoms adsorbed on MgO powders
文献信息
Gloria Preda, Gianfranco Pacchioni, Mario Chiesa, Elio Giamello
In this combined quantum chemical and EPR study we have investigated the formation of CO2− radicals by contact of CO2 molecules with a K precovered MgO surface. K atoms have been deposited on polycrystalline MgO samples, and then exposed to CO2. The typical EPR signal of the isolated K atoms disappears when the reaction with CO2 takes place and a new paramagnetic species attributed to CO2− is observed. DFT cluster model calculations show that there is a spontaneous electron transfer from the adsorbed K atom to the CO2 molecule, with formation of K+CO2− surface complexes. These species have the same electronic characteristics and spin distribution of gas-phase M+CO2− (M = Li, Na, K) molecules, but are stabilized by the presence of the ionic surface. The most stable MgO sites where the adsorption of CO2 occurs and the computed EPR properties are discussed.
相关文献
Gold catalyzed spirocyclization of 1-ene-4,9- and 3-ene-1,7-diyne esters to azaspiro[4.4]nonenones and azaspiro[4.5]decadienones
Zhen Liu, Mitch Mathiew, Jichao Chen, Xiangdong Yu, Dandan Shang, Javey Khiapeng Tan, Philip Wai Hong Chan, Weidong Rao
DOI: 10.1039/D3QO01655B
Halogen bonding and mechanochemistry combined: synthesis, characterization, and application of N-iodosaccharin pyridine complexes
Khai-Nghi Truong, Jas S. Ward, Rakesh Puttreddy, Anssi Rajala, Elias Lassila, Carsten Bolm, Kari Rissanen
DOI: 10.1039/D3QO01512B
Cu-catalyzed arylation of S-tosyl peptides with arylboronic acids
Junjie Ying, Jingrong Huang, Chenguang Liu, Fa-Jie Chen
DOI: 10.1039/D3QO01534C
A catalyst-free cross-coupling of isocyanates and triarylboranes for secondary amide synthesis
You-Wei Wu, Mu-Xiang Chen, Yan Li, Lu-Min Hu, Lili Zhao, Zhenhua Jia, Xuefei Zhao, Xu-Hong Hu
DOI: 10.1039/D3QO01617J
Polycyclic aromatic hydrocarbons containing antiaromatic chalcogenopyrano[3,2-b]-chalcogenopyrans
Weinan Chen, Yujie Xie, Jianping Xu, Jia-Wei Cai, Gang Zhou
DOI: 10.1039/D3QO01708G
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
Syntheses of 3H-1,2,4-triazol-3-ones by copper-promoted oxidative N–N bond formation of amidines with isocyanates
Baihui Liang, Xiangya Cai, JingYu Liu, Jie Huang, Youzhi Chen, Haiyin Deng, Quanquan Zhou, Tianxiang Chen, Xiuwen Chen, Zhongzhi Zhu
DOI: 10.1039/D3QO01565C
Directing-group-free strategy for the iodine-mediated regioselective dichalcogenation of indolines: understanding the full catalytic cycles
Xiaoxiang Zhang, Chenrui Liu, Wenwei Pang, Xiaoting Gu, Wanxing Wei, Zhuan Zhang, Haiyan Chen, Taoyuan Liang
DOI: 10.1039/D3QO01492D
Radical-triggered base-free 1,3-C → C migrations: chemodivergent synthesis of cyclic imines from N-allyl enamines
Baihui Zheng, Junsheng Zhi, Nan Wang, Dandan Zhang, Hisashi Shimakoshi, Yifei Li, Qun Liu, Ling Pan
DOI: 10.1039/D3QO01849K
Photocatalytic decarboxylative phosphorylation of N-aryl glycines
Jiangwei Wen, Xue Sun, Kelu Yan, Tingtao Yan, Zhen Liu, Yang Li, Jianjing Yang
DOI: 10.1039/D3QO01577G
您可能还喜欢
甲基双烯双酮(CAS号:5173-46-6)通常如何合成?
甲基双烯双酮可以通过多种途径合成。一种常见的合成方法是通过甲基化和环化反应,先由4-甲基-9-烯-1,3-二酮合成,然后进行环化反应得到目标产物。具体的合成路线...
如何处理含有tert-butyl 3,5-difluorobenzoate(CAS号:467442-11-1)的废料?
处理含有tert-butyl 3,5-difluorobenzoate(CAS号:467442-11-1)的废液时,应首先收集并密封,避免泄漏。随后,建议通过焚...
4-二甲氧基甲基-2-(三氟甲基)嘧啶(CAS号:878760-47-5)通常如何合成?
4-二甲氧基甲基-2-(三氟甲基)嘧啶通常通过三氟甲基化反应合成。首先,将2-氯嘧啶与三氟甲基锂在惰性溶剂中反应,然后将得到的三氟甲基化中间体与二甲氧基甲基化试...
WRW4(CAS号:878557-55-2)的主要用途是什么?
WRW4主要应用于科学研究领域,尤其是在合成化学和有机合成方面。由于其特殊的化学性质,它可能被用于特定的化学反应或合成过程。
什么是6-O-(三异丙基硅基)-D-葡萄烯糖(CAS号:137915-37-8)?
6-O-(三异丙基硅基)-D-葡萄烯糖是一种有机化合物,化学名为1,5-Anhydro-2-deoxy-6-O-(triisopropylsilyl)-D-ar...
N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium(CAS号:7181-73-9)的主要用途是什么?
N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium在有机合成中被用作保护基团,可以用于保护氨基,提高反应的选择性和产率。此外...
什么是3-(Cyclohex-1-en-1-yl)acrylic acid(CAS号:56453-88-4)?
3-(Cyclohex-1-en-1-yl)acrylic acid,简称3-环己烯-1-烯丙酸,是一种含有环己烯基团的丙烯酸衍生物,用于合成其他化合物或作为有...
如何储存(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-amine(CAS号:1055949-62-6)?
应将(1R)-7-氟-1,2,3,4-四氢萘胺储存于阴凉、干燥、通风良好的地方,远离火源和热源。避免与氧化剂、酸类接触。使用合适的容器,密封保存。
3-甲基苯并呋喃-2-羧酸(CAS号:24673-56-1)的主要用途是什么?
3-甲基苯并呋喃-2-羧酸主要用作合成其他化合物的中间体,如药物合成、有机合成等领域。此外,该化合物在某些领域作为化学试剂或分析试剂使用。
孕烷醇酮(CAS号:128-20-1)适用哪些法规指南?
孕烷醇酮(CAS号:128-20-1)需遵守GHS(全球化学品统一分类和标签制度)的相关分类和标签要求,主要涉及健康危害、环境危害和物理化学危害。此外,还需要遵...
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.













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