Macroheterocycles最新文献

{"title":"Complexes of Ca(II), Ni(II) and Zn(II) with Hemi- and Dicarbahemiporphyrazines: Molecular Structure and Features of Metal-Ligand Bonding","authors":"Alexey V. Eroshin, A. Otlyotov, Yuriy A. Zhabanov, Vladimir V. Veretennikov, M. Islyaikin","doi":"10.6060/mhc201026z","DOIUrl":"https://doi.org/10.6060/mhc201026z","url":null,"abstract":"Equilibrium geometry and electronic structures of Ca(II), Ni(II) and Zn(II) complexes with hemiand dicarbahemiporphyrazines were determined by DFT calculations at PBE0/pcseg-2 level followed by natural bond orbital (NBO) analysis of the electron density distribution. Electronic structures of Ni(II) complexes in ground and low-lying excited electronic states were determined by complete active space (CASSCF) method with following accounting dynamic correlation by multiconfigurational quasidegenerate second-order perturbation theory (MCQDPT2). According to data obtained by MCQDPT2 method the complexes of hemiand dicarbahemiporphyrazine possess the ground states A1 and B1, respectively, and wave functions of the ground states have the form of a single determinant in the case of Ni(II) complex with hemiporphyrazine and the wave function for Ni(II) with dicarbahemiporphyrazine were found to possess a complex composition, therefore this complex could not be treated using single-reference DFT methods. The covalent component of metal-ligand bonding was found to increase significantly in the series: Ca(II) → Zn(II) → Ni(II). Large covalent contribution into Ni–N bonding is explained by additional LP(Np) → 3dx2-y2(Ni) and LP(Ni) → 3dx2-y2(Ni) interactions. The presence of agostic interactions -C–H∙∙∙Zn in the dicarbahemiporphyrazine complex was also confirmed.","PeriodicalId":18090,"journal":{"name":"Macroheterocycles","volume":"43 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71166380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Click Synthesis of Triazole-Linked Polyazamacrocycles through Selective Isopimaric Acid Transformations","authors":"M. A. Gromova, Y. Kharitonov, T. Rybalova, E. Shults","doi":"10.6060/mhc200817s","DOIUrl":"https://doi.org/10.6060/mhc200817s","url":null,"abstract":"The first macrocyclic pimarane type diterpenoids containing fragments of 1,2,3-triazole and tricyclic diterpenoid isopimaric acid moieties were synthesized. The key step was the CuAAC reaction of various diazides with the dialkyne derivative obtained from 16-(carboxyphenyl)isopimaric acid. The molecular structure of the macrocyclic compound with 1,5-diazopentane unit was determined by single crystal X-ray diffraction analysis.","PeriodicalId":18090,"journal":{"name":"Macroheterocycles","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71166487","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phthalocyanines and Naphthalocyanines with Sulfur-Containing Functional Groups: Synthesis, Preparation of Hybrid Gold Nanoparticles and Some Application Areas","authors":"T. Dubinina, P. Tychinsky, Е. А. Gorbunova, М. S. Belousov","doi":"10.6060/MHC210232D","DOIUrl":"https://doi.org/10.6060/MHC210232D","url":null,"abstract":"Synthetic approaches to the phthalocyanines and their polynuclear and sandwich-type derivatives, bearing sulfur-containing functional groups, are classified. Additionally complexes, possessing an extended π-conjugation system (planar and sandwich-type 2,3-naphthalocyanines) are reviewed. Principal application areas are covered. Special attention is paid to the formation of conjugates with gold nanoparticles – prospective materials for organic electronics. Both approaches on substituted nitriles and methods for functional groups in the phthalocyanine macrocycle are Compounds of both planar and sandwich structures are considered.","PeriodicalId":18090,"journal":{"name":"Macroheterocycles","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71166687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of Macrocyclic Peptide-Diterpenoid Conjugates by a Sequential Arylation/Peptide Coupling/Click Macrocyclization Procedure","authors":"Mariia A. Gromova, Y. Kharitonov, T. S. Golubeva, E. Shults","doi":"10.6060/mhc210945s","DOIUrl":"https://doi.org/10.6060/mhc210945s","url":null,"abstract":"","PeriodicalId":18090,"journal":{"name":"Macroheterocycles","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71167169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of Catalytic Processes of Thio-Compounds Conversion to Disulfides Using Novel Butyl/Butoxy-Phthalocyaninates of d-Metals","authors":"Dmitry A. Erzunov, A. Botnar, T. Tikhomirova, V. Maizlish, V. Aleksandriiskii, Igor G. Abramov, Yurii S. Marfin, A. Vashurin","doi":"10.6060/mhc214025v","DOIUrl":"https://doi.org/10.6060/mhc214025v","url":null,"abstract":"","PeriodicalId":18090,"journal":{"name":"Macroheterocycles","volume":"49 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71167518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Precursors for the Synthesis of Macroheterocyclic Compounds. Modeling of the Mechanism for Formation of 2-Amino-5-methyl-1,3,4-thiadiazole by Quantum Chemistry Methods","authors":"Y. Suvorova, V. V. Dunaeva, M. Islyaikin","doi":"10.6060/mhc224061i","DOIUrl":"https://doi.org/10.6060/mhc224061i","url":null,"abstract":"","PeriodicalId":18090,"journal":{"name":"Macroheterocycles","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71167564","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Low Temperature Spectroscopic Study of the Sulfides Binding by Dioxygen Adduct of Cobalt Porphyrin","authors":"G. G. Martirosyan, A. A. Hovhannisyan, A. S. Azizyan, G. Hovhannisyan, A. Iretskii","doi":"10.6060/mhc214035m","DOIUrl":"https://doi.org/10.6060/mhc214035m","url":null,"abstract":"","PeriodicalId":18090,"journal":{"name":"Macroheterocycles","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71167775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"pH-Dependent Electrochemically Catalyzed Oxygen Reduction Behaviors of o-Substituted Co (III) Corroles Research Data.pdf","authors":"Wei Tang, Yuanyuan Qiu, Xiaonan Li, Rodah Soy, J. Mack, T. Nyokong, Xu Liang","doi":"10.6060/mhc200183l","DOIUrl":"https://doi.org/10.6060/mhc200183l","url":null,"abstract":"Supporting Information for article. \u0000\u0000Earth-abundant first row transition metal corrole\u0000complexes have played an important role in fundamental research due to their\u0000unique molecular structures and attractive properties. In comparison to\u0000porphyrins, corroles have three inner N-H protons and are ring-contracted with\u0000a smaller macrocyclic cavity. First row transition metal corroles have been\u0000widely used as effective electrochemical catalysts for small molecule\u0000activations, such as hydrogen evolution, oxygen reduction/evolution and CO2\u0000reduction reactions (HERs, ORRs/OERs and CO2 RRs) through homogenous and/or\u0000heterogenous prodecures. Several strategies have been used to modulate the\u0000catalytic efficiency of synthetic metallocorroles.","PeriodicalId":18090,"journal":{"name":"Macroheterocycles","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2020-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43475912","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Effect of Selective Halogenation of Tetrapyrrolic Macrocycle on Binding Ability of Zn-Tetraarylporphyrins towards Small Organic Molecules","authors":"O. Dmitrieva, M. O. Koifman, Ulyana M. Derbyshina, N. Chizhova, N. Mamardashvili","doi":"10.6060/mhc191282m","DOIUrl":"https://doi.org/10.6060/mhc191282m","url":null,"abstract":"Processes of axial coordination of small organic molecules (imidazole, histidine, methyl ethers of p-aminobenzoic acid and valine) with Zn(II)-tetraarylporphyrins with different numbers of chlorine and bromine atoms in pyrrole and phenyl fragments of the macrocycle were studied by the methods of spectrophotometric titration and 1 H NMR spectroscopy. Using quantum chemical calculations, the degree of distortion of the porphyrin macrocycle was determined as halogen atoms were consistently introduced into the macrocycle and the structures of the axial complexes of the studied zinc porphyrinates with ligands of various nature were optimized. The stability constants of the obtained complexes were calculated and a correspondence was found between the experimental, thermodynamic and calculated values of the Zn-L bond energy in the corresponding complexes.","PeriodicalId":18090,"journal":{"name":"Macroheterocycles","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71165948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rudi van Eldik – Kinetics Extraordinaire","authors":"Debabrata Chatterjee, S. V. Makarov","doi":"10.6060/mhc202011e","DOIUrl":"https://doi.org/10.6060/mhc202011e","url":null,"abstract":"His parents immigrated to South Africa in 1952 where he completed his school and university education, and earned his PhD degree at the formerly known Potchefstroom University (now the University of the North-West) while working with Professor Jan van den Berg. Thereafter, he worked as post-doc with Professor Gordon M. Harris at SUNY at Buffalo, USA (1972 and 1978) and as an Alexander von Humboldt Fellow (1977) he joined Professor Hartwig Kelm at the Goethe University, Frankfurt am Main, Germany. At the end of 1979 he moved with his family to Frankfurt am Main, where he completed his Habilitation in Physical Chemistry in 1982. After faculty positions at the Private University of Witten-Herdecke (Full Professor in Inorganic Chemistry 1987-1994), and at the Friedrich-Alexander University Erlangen-Nuremberg (Chair of Inorganic and Analytical Chemistry 1994-2010) he retired in 2010, and joined the Faculties of Chemistry of the Jagiellonian University in Krakow and the Nicolaus Copernicus University in Torun, Poland, where he is still working full time and continuing his research actively. He has published 175 research papers, reviews and monographs in refereed journals during the period after his retirement. Rudi is the recipient of many awards and honors in chemistry, including Honorary Doctor of Science, Potchefstroom University, South Africa (1997), Honorary Doctor of Science, University of Kragujevac, Serbia (2006), Honorary Fellow of the Royal Society of South Africa (2007), Federal Cross of Merit (‘Bundesverdienstkreuz’) awarded by the Federal President of Germany (2009), Inorganic Mechanisms Award, Royal Society of Chemistry, London (2009), Honorary Doctor of Science, Jagiellonian University, Krakow, Poland (2010), Honorary Doctor of Science, University of Pretoria, South Africa (2010), Honorary Doctor of Science, Ivanovo State University of Chemistry and Technology, Russia (2012) and Alumni Award – Research Category from the North-West University, South Africa (2017). Despite his numerous achievements he has always been a down to earth person with wise and well balanced personality. In many of his award addresses we found Rudi acclaiming the contributions of others including his co-workers and collaborators.","PeriodicalId":18090,"journal":{"name":"Macroheterocycles","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71166029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}