Vyacheslav A. Kulev, Nadezhda L. Pechnikova, Kirill S. Puharin, Tatiana A. Ageeva
{"title":"基于带相反电荷的大杂环的电荷转移杂配合物","authors":"Vyacheslav A. Kulev, Nadezhda L. Pechnikova, Kirill S. Puharin, Tatiana A. Ageeva","doi":"10.1007/s11224-025-02642-z","DOIUrl":null,"url":null,"abstract":"<div><p>Heterocomplexes based on anionic metal phthalocyanines and cationic porphyrins or their metal complexes were prepared in DMSO. The ratios of the initial macroheterocycles were determined by titrimetric method. The ratio of the initial compounds in the heterocomplexes containing carboxyl-substituted metal phthalocyanines and metal-free porphyrin is 2:1, respectively. However, the phthalocyanine:porphyrin ratio is 1:1 in the heterocomplexes consisting of metal phthalocyanines and cobalt porphyrin. The structures of the investigated heterocomplexes based on differently charged structural blocks were optimized using the ORCA 6.0 program by the DFT/M06L/def2-TZVP method. All the heterocomplexes exhibit a donor-acceptor nature of the interaction of macrocycles, in which metal phthalocyanine acts as an electron acceptor, and porphyrin or its metal complex behaves as a donor.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"797 - 805"},"PeriodicalIF":2.2000,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Charge transfer heterocomplexes based on oppositely charged macroheterocycles\",\"authors\":\"Vyacheslav A. Kulev, Nadezhda L. Pechnikova, Kirill S. Puharin, Tatiana A. Ageeva\",\"doi\":\"10.1007/s11224-025-02642-z\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Heterocomplexes based on anionic metal phthalocyanines and cationic porphyrins or their metal complexes were prepared in DMSO. The ratios of the initial macroheterocycles were determined by titrimetric method. The ratio of the initial compounds in the heterocomplexes containing carboxyl-substituted metal phthalocyanines and metal-free porphyrin is 2:1, respectively. However, the phthalocyanine:porphyrin ratio is 1:1 in the heterocomplexes consisting of metal phthalocyanines and cobalt porphyrin. The structures of the investigated heterocomplexes based on differently charged structural blocks were optimized using the ORCA 6.0 program by the DFT/M06L/def2-TZVP method. All the heterocomplexes exhibit a donor-acceptor nature of the interaction of macrocycles, in which metal phthalocyanine acts as an electron acceptor, and porphyrin or its metal complex behaves as a donor.</p></div>\",\"PeriodicalId\":780,\"journal\":{\"name\":\"Structural Chemistry\",\"volume\":\"37 2\",\"pages\":\"797 - 805\"},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2025-10-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11224-025-02642-z\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-025-02642-z","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Charge transfer heterocomplexes based on oppositely charged macroheterocycles
Heterocomplexes based on anionic metal phthalocyanines and cationic porphyrins or their metal complexes were prepared in DMSO. The ratios of the initial macroheterocycles were determined by titrimetric method. The ratio of the initial compounds in the heterocomplexes containing carboxyl-substituted metal phthalocyanines and metal-free porphyrin is 2:1, respectively. However, the phthalocyanine:porphyrin ratio is 1:1 in the heterocomplexes consisting of metal phthalocyanines and cobalt porphyrin. The structures of the investigated heterocomplexes based on differently charged structural blocks were optimized using the ORCA 6.0 program by the DFT/M06L/def2-TZVP method. All the heterocomplexes exhibit a donor-acceptor nature of the interaction of macrocycles, in which metal phthalocyanine acts as an electron acceptor, and porphyrin or its metal complex behaves as a donor.
期刊介绍：
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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