{"title":"ClCO 自由基的傅立叶变换微波光谱分析","authors":"Chin-Hua Chang, Chen-Hand Tsai and Yasuki Endo","doi":"10.1039/D4CP03723E","DOIUrl":null,"url":null,"abstract":"<p >Scientists are interested in the CO<small><sub>2</sub></small> cycle in the atmosphere of Venus. In order to study the cycle involving the reaction with chlorine, it is necessary to investigate the reaction intermediate, the ClCO radical, which can be used to prove the hypothesis of the CO<small><sub>2</sub></small> cycle on Venus. In the present work, we observed the pure rotational transitions of the ClCO radical by FTMW spectroscopy. Due to the large rotational constant <em>A</em>, only <em>K</em><small><sub>a</sub></small> = 0 a-type transitions were observed. Based on the experimental results of the ClCO radical, it was found that the unpaired electron is mainly located in the in-plane p<small><sub><em>x</em></sub></small> orbital of the central carbon atom. The distribution of the unpaired electron on the chlorine nucleus does not extend toward the direction of the Cl–C bond, which is different from the case of the FCO radical.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" 46","pages":" 29133-29139"},"PeriodicalIF":2.9000,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Fourier-transform microwave spectroscopy of the ClCO radical†\",\"authors\":\"Chin-Hua Chang, Chen-Hand Tsai and Yasuki Endo\",\"doi\":\"10.1039/D4CP03723E\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Scientists are interested in the CO<small><sub>2</sub></small> cycle in the atmosphere of Venus. In order to study the cycle involving the reaction with chlorine, it is necessary to investigate the reaction intermediate, the ClCO radical, which can be used to prove the hypothesis of the CO<small><sub>2</sub></small> cycle on Venus. In the present work, we observed the pure rotational transitions of the ClCO radical by FTMW spectroscopy. Due to the large rotational constant <em>A</em>, only <em>K</em><small><sub>a</sub></small> = 0 a-type transitions were observed. Based on the experimental results of the ClCO radical, it was found that the unpaired electron is mainly located in the in-plane p<small><sub><em>x</em></sub></small> orbital of the central carbon atom. The distribution of the unpaired electron on the chlorine nucleus does not extend toward the direction of the Cl–C bond, which is different from the case of the FCO radical.</p>\",\"PeriodicalId\":99,\"journal\":{\"name\":\"Physical Chemistry Chemical Physics\",\"volume\":\" 46\",\"pages\":\" 29133-29139\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2024-11-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Chemistry Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp03723e\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp03723e","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
科学家们对金星大气中的二氧化碳循环很感兴趣。为了研究金星上涉及与氯反应的循环，有必要研究反应中间体 ClCO 自由基，它可以用来证明金星上二氧化碳循环的假说。在本次研究中，我们通过 FTMW 光谱观测到了 ClCO 自由基的纯旋转跃迁。由于旋转常数 A 较大，本研究只观测到 Ka = 0 a 型跃迁。根据 ClCO 自由基的实验结果发现，非配对电子主要位于中心碳原子的面内 px 轨道上。氯原子核上的非配对电子的分布没有向 Cl-C 键的方向延伸，这与 FCO 自由基的情况不同。
Fourier-transform microwave spectroscopy of the ClCO radical†
Scientists are interested in the CO2 cycle in the atmosphere of Venus. In order to study the cycle involving the reaction with chlorine, it is necessary to investigate the reaction intermediate, the ClCO radical, which can be used to prove the hypothesis of the CO2 cycle on Venus. In the present work, we observed the pure rotational transitions of the ClCO radical by FTMW spectroscopy. Due to the large rotational constant A, only Ka = 0 a-type transitions were observed. Based on the experimental results of the ClCO radical, it was found that the unpaired electron is mainly located in the in-plane px orbital of the central carbon atom. The distribution of the unpaired electron on the chlorine nucleus does not extend toward the direction of the Cl–C bond, which is different from the case of the FCO radical.
期刊介绍：
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.
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