{"title":"四[苯并]卟啉和两个氧配体配合物中二氧铬(VI)的稳定性:DFT量子化学的考虑","authors":"O. Mikhailov, D. Chachkov","doi":"10.17628/ecb.2020.9.416-419","DOIUrl":null,"url":null,"abstract":"Based on the results of a quantum chemical consideration in the framework of DFT OPBE/TZVP and B3PW91/TZVP methods, the possibility of the self-existence of a chromium heteroligand complex with (NNNN)-donor macrocyclic ligand – tetra[benzo]porphyrazine and two oxo ligands where chromium oxidation degree is (+6), have been shown. The data on the key structural parameters and also, on multiplicity of the ground state of the given macrocyclic metal complex have also been presented.","PeriodicalId":11880,"journal":{"name":"European Chemical Bulletin","volume":" ","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2020-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":"{\"title\":\"Stabilization of dioxochromium(VI) in the complex with tetra[benzo]porphyrazine and two oxo ligands: DFT quantum-chemical consideration\",\"authors\":\"O. Mikhailov, D. Chachkov\",\"doi\":\"10.17628/ecb.2020.9.416-419\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Based on the results of a quantum chemical consideration in the framework of DFT OPBE/TZVP and B3PW91/TZVP methods, the possibility of the self-existence of a chromium heteroligand complex with (NNNN)-donor macrocyclic ligand – tetra[benzo]porphyrazine and two oxo ligands where chromium oxidation degree is (+6), have been shown. The data on the key structural parameters and also, on multiplicity of the ground state of the given macrocyclic metal complex have also been presented.\",\"PeriodicalId\":11880,\"journal\":{\"name\":\"European Chemical Bulletin\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2020-11-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"European Chemical Bulletin\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.17628/ecb.2020.9.416-419\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Chemistry\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"European Chemical Bulletin","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.17628/ecb.2020.9.416-419","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Chemistry","Score":null,"Total":0}
Stabilization of dioxochromium(VI) in the complex with tetra[benzo]porphyrazine and two oxo ligands: DFT quantum-chemical consideration
Based on the results of a quantum chemical consideration in the framework of DFT OPBE/TZVP and B3PW91/TZVP methods, the possibility of the self-existence of a chromium heteroligand complex with (NNNN)-donor macrocyclic ligand – tetra[benzo]porphyrazine and two oxo ligands where chromium oxidation degree is (+6), have been shown. The data on the key structural parameters and also, on multiplicity of the ground state of the given macrocyclic metal complex have also been presented.
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