{"title":"通过电喷雾离子化质谱和 MRCI 计算研究气相 PdCl3- 和 PdCl2- 阴离子的光解离谱和衰变途径","authors":"Masahiro Koyama , Yuzuru Kurosaki , Satoru Muramatsu , Morihisa Saeki , Yoshiya Inokuchi","doi":"10.1016/j.cplett.2024.141736","DOIUrl":null,"url":null,"abstract":"<div><div>We investigate photodissociation of the gas-phase palladium complex anions, Pd(II)Cl<sub>3</sub><sup>-</sup> and Pd(I)Cl<sub>2</sub><sup>-</sup>, both experimentally and theoretically. Visible photodissociation mass spectrometry reveals that the main dissociation channels differ for Pd(II)Cl<sub>3</sub><sup>-</sup> and Pd(I)Cl<sub>2</sub><sup>-</sup>; the former yields neutral chlorine atom (Pd(I)Cl<sub>2</sub><sup>-</sup> + Cl) whereas the latter affords chloride anion (Pd(I)Cl + Cl<sup>-</sup>). Absorption spectrum and photodissociation channels are predicted using the MRCI method. The observed absorption spectrum and dissociation product for Pd(II)Cl<sub>3</sub><sup>-</sup> agree with the MRCI calculation, whereas those for Pd(I)Cl<sub>2</sub><sup>-</sup> do not, which suggests that some relaxation process such as internal conversion significantly contributes to the photodissociation of Pd(I)Cl<sub>2</sub><sup>-</sup>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141736"},"PeriodicalIF":2.8000,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Study on photodissociation spectra and decay pathways of gas-phase PdCl3– and PdCl2– anions by electrospray ionization mass spectrometry and MRCI calculation\",\"authors\":\"Masahiro Koyama , Yuzuru Kurosaki , Satoru Muramatsu , Morihisa Saeki , Yoshiya Inokuchi\",\"doi\":\"10.1016/j.cplett.2024.141736\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>We investigate photodissociation of the gas-phase palladium complex anions, Pd(II)Cl<sub>3</sub><sup>-</sup> and Pd(I)Cl<sub>2</sub><sup>-</sup>, both experimentally and theoretically. Visible photodissociation mass spectrometry reveals that the main dissociation channels differ for Pd(II)Cl<sub>3</sub><sup>-</sup> and Pd(I)Cl<sub>2</sub><sup>-</sup>; the former yields neutral chlorine atom (Pd(I)Cl<sub>2</sub><sup>-</sup> + Cl) whereas the latter affords chloride anion (Pd(I)Cl + Cl<sup>-</sup>). Absorption spectrum and photodissociation channels are predicted using the MRCI method. The observed absorption spectrum and dissociation product for Pd(II)Cl<sub>3</sub><sup>-</sup> agree with the MRCI calculation, whereas those for Pd(I)Cl<sub>2</sub><sup>-</sup> do not, which suggests that some relaxation process such as internal conversion significantly contributes to the photodissociation of Pd(I)Cl<sub>2</sub><sup>-</sup>.</div></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":\"857 \",\"pages\":\"Article 141736\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-11-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S000926142400678X\",\"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":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S000926142400678X","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Study on photodissociation spectra and decay pathways of gas-phase PdCl3– and PdCl2– anions by electrospray ionization mass spectrometry and MRCI calculation
We investigate photodissociation of the gas-phase palladium complex anions, Pd(II)Cl3- and Pd(I)Cl2-, both experimentally and theoretically. Visible photodissociation mass spectrometry reveals that the main dissociation channels differ for Pd(II)Cl3- and Pd(I)Cl2-; the former yields neutral chlorine atom (Pd(I)Cl2- + Cl) whereas the latter affords chloride anion (Pd(I)Cl + Cl-). Absorption spectrum and photodissociation channels are predicted using the MRCI method. The observed absorption spectrum and dissociation product for Pd(II)Cl3- agree with the MRCI calculation, whereas those for Pd(I)Cl2- do not, which suggests that some relaxation process such as internal conversion significantly contributes to the photodissociation of Pd(I)Cl2-.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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