Mojdeh Sadat Hashemi, Abed Yousefi, Seyyed Javad Sabounchei, Asieh Sedghi, Seyed Hamed Moazzami Farida, Robert W. Gable
{"title":"New symmetric palladacycle complexes including phosphorus ylide: synthesis, characterization, theoretical and cytotoxicity studies","authors":"Mojdeh Sadat Hashemi, Abed Yousefi, Seyyed Javad Sabounchei, Asieh Sedghi, Seyed Hamed Moazzami Farida, Robert W. Gable","doi":"10.1007/s00706-024-03238-9","DOIUrl":null,"url":null,"abstract":"<p>The reaction between symmetric ylides RC<sub>6</sub>H<sub>4</sub>C(O)CH = PPh<sub>2</sub>(CH<sub>2</sub>)<sub>2</sub>PPh<sub>2</sub> = CHC(O)C<sub>6</sub>H<sub>4</sub>R (<b>Y</b>) (R = OMe, F) and [PdCl<sub>2</sub>(COD)] (COD = 1,5-cyclooctadiene) led to the formation of palladacycle complexes, whose structures were investigated using CHN, NMR, and IR identification methods. Additionally, the precise structure of <b>Y</b> was confirmed through X-ray diffraction analysis. The structures of these complexes were also examined theoretically using Density Functional Theory at the BP86/def2-SVP level. The nature of the bond between the <b>Y</b> and PdCl<sub>2</sub> moieties in the synthesized complexes was studied using Energy Decomposition Analysis, Natural Bond Orbital analysis, and their associated natural orbitals for chemical reactivity. The results obtained suggest the formation of palladacycles through the coordination of the ylide to the metal, mediated by ylidic carbon. Finally, the anticancer activity of these complexes as antiproliferative agents against breast carcinoma (MCF-7), Human cervix (HeLa), gastric carcinoma (AGS), and non-small lung carcinoma (A549) cell lines was investigated using the micro-culture (MTT) assay.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\n","PeriodicalId":19011,"journal":{"name":"Monatshefte für Chemie / Chemical Monthly","volume":"31 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Monatshefte für Chemie / Chemical Monthly","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1007/s00706-024-03238-9","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
The reaction between symmetric ylides RC6H4C(O)CH = PPh2(CH2)2PPh2 = CHC(O)C6H4R (Y) (R = OMe, F) and [PdCl2(COD)] (COD = 1,5-cyclooctadiene) led to the formation of palladacycle complexes, whose structures were investigated using CHN, NMR, and IR identification methods. Additionally, the precise structure of Y was confirmed through X-ray diffraction analysis. The structures of these complexes were also examined theoretically using Density Functional Theory at the BP86/def2-SVP level. The nature of the bond between the Y and PdCl2 moieties in the synthesized complexes was studied using Energy Decomposition Analysis, Natural Bond Orbital analysis, and their associated natural orbitals for chemical reactivity. The results obtained suggest the formation of palladacycles through the coordination of the ylide to the metal, mediated by ylidic carbon. Finally, the anticancer activity of these complexes as antiproliferative agents against breast carcinoma (MCF-7), Human cervix (HeLa), gastric carcinoma (AGS), and non-small lung carcinoma (A549) cell lines was investigated using the micro-culture (MTT) assay.
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