Pub Date : 2023-09-07DOI: 10.1080/15421406.2023.2253606
O. Stashkiv, Volodymyr Vasylechko, Roman Gamernyk, Yaroslav Kalychak
Yb(III) ions, complexed with some organic ligands, exhibit intense luminescence. The light energy is absorbed by the organic part of the molecule of the complex, then there is an intramolecular energy transfer from the organic ligand to the Yb(III) ion. During the sorption of Yb(III) on the solid matrix, the intermolecular energy transfer is suppressed, which provides the increase of the luminescence intensity, and the effect of selective preconcentration is achieved. Promising materials for solid-phase spectrofluorimetry are natural zeolites. Sorbed Yb(III) on these natural nanomaterials retains the ability to interact with organic ligands. In order to develop a sorption-luminescent method for the determination of Yb, the ability to luminescence of Yb(III) ions sorbed on natural Transcarpathian clinoptilolite in combination with 1-(2-pyridylazo)-2-naphthol (PAN) was studied. Luminescence composition «clinoptilolite-Yb(III)-PAN» is observed in the IR region of the spectrum with a maximum λ=978 nm. Luminophore samples were excited by a laser with λ=532 nm. The optimal conditions for obtaining this luminophor have been found. To prepare an effective luminophor «clinoptilolite-Yb(III)-PAN» it is necessary to use precalcined at 300 о C samples of clinoplololite, heated at 50 о C samples «clinoptilolite-Yb(III)», and the final luminophor heated at 50 о C. Sorption of Yb(III) on clinoptilolite is carried out from weakly alkaline solutions at pH 9.0. The developed sorption-luminescent method allows to determine Yb in the presence of 10-fold excess of La(III) and Eu(III), as well as 5-fold excess of Lu(III), Tm(III), Gd(III), Pr(III), Tb(III) with a detection limit of 5.0 ng·mL -1 . The method is tested on model solutions and intermetallics. The method provides a high enrichment factor, a wide concentration range of Yb determination (12.5-1000 ng·mL -1 ).
{"title":"Sorption-luminescence method for determination of ytterbium","authors":"O. Stashkiv, Volodymyr Vasylechko, Roman Gamernyk, Yaroslav Kalychak","doi":"10.1080/15421406.2023.2253606","DOIUrl":"https://doi.org/10.1080/15421406.2023.2253606","url":null,"abstract":"Yb(III) ions, complexed with some organic ligands, exhibit intense luminescence. The light energy is absorbed by the organic part of the molecule of the complex, then there is an intramolecular energy transfer from the organic ligand to the Yb(III) ion. During the sorption of Yb(III) on the solid matrix, the intermolecular energy transfer is suppressed, which provides the increase of the luminescence intensity, and the effect of selective preconcentration is achieved. Promising materials for solid-phase spectrofluorimetry are natural zeolites. Sorbed Yb(III) on these natural nanomaterials retains the ability to interact with organic ligands. In order to develop a sorption-luminescent method for the determination of Yb, the ability to luminescence of Yb(III) ions sorbed on natural Transcarpathian clinoptilolite in combination with 1-(2-pyridylazo)-2-naphthol (PAN) was studied. Luminescence composition «clinoptilolite-Yb(III)-PAN» is observed in the IR region of the spectrum with a maximum λ=978 nm. Luminophore samples were excited by a laser with λ=532 nm. The optimal conditions for obtaining this luminophor have been found. To prepare an effective luminophor «clinoptilolite-Yb(III)-PAN» it is necessary to use precalcined at 300 о C samples of clinoplololite, heated at 50 о C samples «clinoptilolite-Yb(III)», and the final luminophor heated at 50 о C. Sorption of Yb(III) on clinoptilolite is carried out from weakly alkaline solutions at pH 9.0. The developed sorption-luminescent method allows to determine Yb in the presence of 10-fold excess of La(III) and Eu(III), as well as 5-fold excess of Lu(III), Tm(III), Gd(III), Pr(III), Tb(III) with a detection limit of 5.0 ng·mL -1 . The method is tested on model solutions and intermetallics. The method provides a high enrichment factor, a wide concentration range of Yb determination (12.5-1000 ng·mL -1 ).","PeriodicalId":18758,"journal":{"name":"Molecular Crystals and Liquid Crystals","volume":"44 1","pages":""},"PeriodicalIF":0.7,"publicationDate":"2023-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90380059","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}
Pub Date : 2023-09-06DOI: 10.1080/15421406.2023.2253609
M. Chubrei, V. Holovatsky, N. Holovatska
{"title":"Optical absorption in core–shell quantum antidot with donor impurity under applied co-directed electric and magnetic fields","authors":"M. Chubrei, V. Holovatsky, N. Holovatska","doi":"10.1080/15421406.2023.2253609","DOIUrl":"https://doi.org/10.1080/15421406.2023.2253609","url":null,"abstract":"","PeriodicalId":18758,"journal":{"name":"Molecular Crystals and Liquid Crystals","volume":"490 1","pages":""},"PeriodicalIF":0.7,"publicationDate":"2023-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77053114","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}
Pub Date : 2023-09-05DOI: 10.1080/15421406.2023.2235189
Masahito Hosino
{"title":"Theory of phase transitions in the assembly of biaxial molecules interacting via dispersion forces II: on phase transitions of flexible molecules","authors":"Masahito Hosino","doi":"10.1080/15421406.2023.2235189","DOIUrl":"https://doi.org/10.1080/15421406.2023.2235189","url":null,"abstract":"","PeriodicalId":18758,"journal":{"name":"Molecular Crystals and Liquid Crystals","volume":"17 1","pages":""},"PeriodicalIF":0.7,"publicationDate":"2023-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80131191","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}
Pub Date : 2023-09-04DOI: 10.1080/15421406.2023.2253605
A. Hrubiak, B. Ostafiychuk, M. I. Gasiuk, B. B. Onyskiv, I. M. Gasiuk, V. Bushkova
{"title":"Structurally dependent electroconductivity properties of ultrafine composites α-FeOOH/α-Fe2O3","authors":"A. Hrubiak, B. Ostafiychuk, M. I. Gasiuk, B. B. Onyskiv, I. M. Gasiuk, V. Bushkova","doi":"10.1080/15421406.2023.2253605","DOIUrl":"https://doi.org/10.1080/15421406.2023.2253605","url":null,"abstract":"","PeriodicalId":18758,"journal":{"name":"Molecular Crystals and Liquid Crystals","volume":"1 1","pages":""},"PeriodicalIF":0.7,"publicationDate":"2023-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91302856","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}
Pub Date : 2023-08-23DOI: 10.1080/15421406.2023.2238995
S. Syrotyuk, O. Malyk, Y. Klysko
Abstract The electronic and magnetic properties of the solid solutions of ZnSeTe, in which the Zn atom is replaced by the transition 3d element Cr, Mn, or Fe, were calculated for 64-atom supercells. The shift of the Fermi level toward the valence band states due to pressure was revealed. It was established that at pressures p = 0 and p = 33 GPa, for both spin orientations, the ZnCrSeTe material is a semimetal, and the ZnMnSeTe material is a semiconductor. However, the ZnFeSeTe material is a semimetal at a pressure of p = 0 and a non-magnetic metal at a pressure of p = 33 GPa.
{"title":"The influence of pressure on the spin-polarized electronic structure of ZnSeTe:T (Т=Cr, Mn, Fe) doped solid solution","authors":"S. Syrotyuk, O. Malyk, Y. Klysko","doi":"10.1080/15421406.2023.2238995","DOIUrl":"https://doi.org/10.1080/15421406.2023.2238995","url":null,"abstract":"Abstract The electronic and magnetic properties of the solid solutions of ZnSeTe, in which the Zn atom is replaced by the transition 3d element Cr, Mn, or Fe, were calculated for 64-atom supercells. The shift of the Fermi level toward the valence band states due to pressure was revealed. It was established that at pressures p = 0 and p = 33 GPa, for both spin orientations, the ZnCrSeTe material is a semimetal, and the ZnMnSeTe material is a semiconductor. However, the ZnFeSeTe material is a semimetal at a pressure of p = 0 and a non-magnetic metal at a pressure of p = 33 GPa.","PeriodicalId":18758,"journal":{"name":"Molecular Crystals and Liquid Crystals","volume":"83 1","pages":""},"PeriodicalIF":0.7,"publicationDate":"2023-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77246969","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}
Pub Date : 2023-08-17DOI: 10.1080/15421406.2023.2245669
T. M. Bochkova, M. Trubitsyn, M. Volnianskii, D. M. Volnyanskiĭ
{"title":"Variations of the initial charge composition and photodielectric effect in PbMoO4 single crystals","authors":"T. M. Bochkova, M. Trubitsyn, M. Volnianskii, D. M. Volnyanskiĭ","doi":"10.1080/15421406.2023.2245669","DOIUrl":"https://doi.org/10.1080/15421406.2023.2245669","url":null,"abstract":"","PeriodicalId":18758,"journal":{"name":"Molecular Crystals and Liquid Crystals","volume":"43 1","pages":""},"PeriodicalIF":0.7,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82680128","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}
Pub Date : 2023-08-17DOI: 10.1080/15421406.2023.2245648
Gonca Özdemir Tarı
AbstractIn this work, 6,6′-((1E,1′E)-hydrazine-1,2-diylidenebis(methanylylidene))bis(3,4-dimethoxyphenol), C18H20N2O6, which is a new symmetrical hydrazine derivative Schiff base compound was synthesized and characterized by elemental analysis, such as FT-IR and Raman, UV-Vis, NMR (1H and 13C) spectroscopies. In addition, the title compound’s thermal behavior was analyzed using TG/DTA techniques. The structure was determined by the X-ray diffraction (XRD) technique performed on a single crystal. Besides, computational methods were performed with the Density Functional Theory (DFT)/B3LYP method using the 6-311++G(d,p) basis set. The UV-Vis, chemical shifts for NMR, harmonic vibrational frequencies, infrared intensities, and Raman scattering activities in the ground state were performed same levels of theory. Intra- and inter-molecular interactions were determined using HS analysis. On the other hand, nucleophilic and electrophilic interactions were investigated using MEP and Fukui analysis. The experimental and computational results were compared comprehensively. To be able to examine the binding pattern of the compound with the PDB ID: 3BPF inhibitor targets were determined computationally by molecular docking studies. And also, HOMO and LUMO analysis, Mulliken and natural charge analysis, thermodynamic and non-linear optical properties were determined.Keywords: Density functional theoryHirshfeld surface analysishydrazine derivative Schiff basemolecular docking AcknowledgmentsI acknowledge to Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8 QUEST diffractometer. I gratefully acknowledge the Eskisehir Osmangazi University, Central Research Laboratory Application and Research Center (ARUM) for the use of FT-IR and Raman spectroscopies, and the Mersin University, Advanced Technology Education Research and Application Center (MEITAM) for the use of NMR spectroscopy. I gratefully Dr. Seher Meral, Department of Chemistry, Faculty of Arts and Science, Ondokuz Mayıs University for her sincere help in the synthesis of the compound.
{"title":"Synthesis, structural characterization by experimental and theoretical approaches of a new hydrazine derivative Schiff base compound","authors":"Gonca Özdemir Tarı","doi":"10.1080/15421406.2023.2245648","DOIUrl":"https://doi.org/10.1080/15421406.2023.2245648","url":null,"abstract":"AbstractIn this work, 6,6′-((1E,1′E)-hydrazine-1,2-diylidenebis(methanylylidene))bis(3,4-dimethoxyphenol), C18H20N2O6, which is a new symmetrical hydrazine derivative Schiff base compound was synthesized and characterized by elemental analysis, such as FT-IR and Raman, UV-Vis, NMR (1H and 13C) spectroscopies. In addition, the title compound’s thermal behavior was analyzed using TG/DTA techniques. The structure was determined by the X-ray diffraction (XRD) technique performed on a single crystal. Besides, computational methods were performed with the Density Functional Theory (DFT)/B3LYP method using the 6-311++G(d,p) basis set. The UV-Vis, chemical shifts for NMR, harmonic vibrational frequencies, infrared intensities, and Raman scattering activities in the ground state were performed same levels of theory. Intra- and inter-molecular interactions were determined using HS analysis. On the other hand, nucleophilic and electrophilic interactions were investigated using MEP and Fukui analysis. The experimental and computational results were compared comprehensively. To be able to examine the binding pattern of the compound with the PDB ID: 3BPF inhibitor targets were determined computationally by molecular docking studies. And also, HOMO and LUMO analysis, Mulliken and natural charge analysis, thermodynamic and non-linear optical properties were determined.Keywords: Density functional theoryHirshfeld surface analysishydrazine derivative Schiff basemolecular docking AcknowledgmentsI acknowledge to Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8 QUEST diffractometer. I gratefully acknowledge the Eskisehir Osmangazi University, Central Research Laboratory Application and Research Center (ARUM) for the use of FT-IR and Raman spectroscopies, and the Mersin University, Advanced Technology Education Research and Application Center (MEITAM) for the use of NMR spectroscopy. I gratefully Dr. Seher Meral, Department of Chemistry, Faculty of Arts and Science, Ondokuz Mayıs University for her sincere help in the synthesis of the compound.","PeriodicalId":18758,"journal":{"name":"Molecular Crystals and Liquid Crystals","volume":"7 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136272592","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}
Pub Date : 2023-08-12DOI: 10.1080/15421406.2023.2235867
T. Kiose, T. Rakitskaya, A. Truba
{"title":"Nanocatalyst for carbon monoxide oxidation based on palladium(II), copper(II) salts, and carbon fiber material","authors":"T. Kiose, T. Rakitskaya, A. Truba","doi":"10.1080/15421406.2023.2235867","DOIUrl":"https://doi.org/10.1080/15421406.2023.2235867","url":null,"abstract":"","PeriodicalId":18758,"journal":{"name":"Molecular Crystals and Liquid Crystals","volume":"44 1","pages":""},"PeriodicalIF":0.7,"publicationDate":"2023-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74272349","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}
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