A number of electron-rich heterocycles are studied as potential reagents for visual colorimetric detection of FOX-7 due to colored charge-transfer complexes formation.The obtained results suggest that pyrrole and pyri...A number of electron-rich heterocycles are studied as potential reagents for visual colorimetric detection of FOX-7 due to colored charge-transfer complexes formation.The obtained results suggest that pyrrole and pyrimidine derivatives can form such complexes playing the role of electron donors despite a low electrophilicity of FOX-7.Density functional theory calculations,as well as quantum theory of atoms in molecules analysis,suggest stacking binding mode as the most preferable one with the binding energy of about 21-36 kJ/mol.All the complexes demonstrate a clear single charge-transfer absorption band in the visible region and the expected colors of the complexes are varying from violet and blue to red and orange.The calculations of the crystalline state of the studied complexes indicate high lattice energies,which are higher than that of pure FOX-7 and are close to the recently reported hydrogen-bonded complex of FOX-7 with 1,10-phenanthroline.Additional analysis of the studied charge-transfer complexes using properties based on density difference grids clearly suggests the acceptor role of FOX-7 in the complexes.This analysis can be effectively applied to identify the nature of other possible complexes of FOX-7,in which its role is unclear because of the specific reactivity,namely,both weak electrophilic and nucleophilic properties at the same time.展开更多
The main task of this article was to prepared of new pigment model in situ solar cells accordance to charge-transfer complexes of rhodamine C(RhC) donor as dye laser gain media with iodine(σ-acceptor) and chloranilic...The main task of this article was to prepared of new pigment model in situ solar cells accordance to charge-transfer complexes of rhodamine C(RhC) donor as dye laser gain media with iodine(σ-acceptor) and chloranilic acid, CLA(π-acceptor). The synthesis stoichiometry of these complexes were of 1∶2(donor∶acceptor) with general formulas [(RhC)]I·I3 and [(RhC)(CLA)2]. The discussed data of elemental analysis, conductivity measurements, FT-IR, UV-Vis spectroscopy and photometric titration data visualized the stoichiometry, formula and complexity of the complexes. The physicochemical and spectroscopic analyses obtained suggested that the electron transfer occurred through nitrogen atom in a tertiary amine —N(C2H5)2 of RhC donor with acceptor. The synthesized solid complexes were under go to thermogravimetric analyses to investigate their thermal stability and decomposition steps. The molar conductance measurements revealed that RhC complexes have an electrolytic statement. The thermal stability of rhodamine C complexes was enhanced in comparable with RhC itself. The polymer membranes of poly-methyl methacrylate)(PMMA) combined with the RhC charge(transfer complexes in chloroform solvent have been prepared and characterized by(infrared & electronic) spectroscopy and scanning electron microscopy(SEM) morphological examination. The photo-stability properties of the RhC complexes have been investigated.展开更多
基金supported by the Ministry of Education and Science of Ukraine(No.0122U000760)。
文摘A number of electron-rich heterocycles are studied as potential reagents for visual colorimetric detection of FOX-7 due to colored charge-transfer complexes formation.The obtained results suggest that pyrrole and pyrimidine derivatives can form such complexes playing the role of electron donors despite a low electrophilicity of FOX-7.Density functional theory calculations,as well as quantum theory of atoms in molecules analysis,suggest stacking binding mode as the most preferable one with the binding energy of about 21-36 kJ/mol.All the complexes demonstrate a clear single charge-transfer absorption band in the visible region and the expected colors of the complexes are varying from violet and blue to red and orange.The calculations of the crystalline state of the studied complexes indicate high lattice energies,which are higher than that of pure FOX-7 and are close to the recently reported hydrogen-bonded complex of FOX-7 with 1,10-phenanthroline.Additional analysis of the studied charge-transfer complexes using properties based on density difference grids clearly suggests the acceptor role of FOX-7 in the complexes.This analysis can be effectively applied to identify the nature of other possible complexes of FOX-7,in which its role is unclear because of the specific reactivity,namely,both weak electrophilic and nucleophilic properties at the same time.
基金the Deanship of Scientific Research at Imam Abdulrahman Bin Faisal University(2017-143-CED)
文摘The main task of this article was to prepared of new pigment model in situ solar cells accordance to charge-transfer complexes of rhodamine C(RhC) donor as dye laser gain media with iodine(σ-acceptor) and chloranilic acid, CLA(π-acceptor). The synthesis stoichiometry of these complexes were of 1∶2(donor∶acceptor) with general formulas [(RhC)]I·I3 and [(RhC)(CLA)2]. The discussed data of elemental analysis, conductivity measurements, FT-IR, UV-Vis spectroscopy and photometric titration data visualized the stoichiometry, formula and complexity of the complexes. The physicochemical and spectroscopic analyses obtained suggested that the electron transfer occurred through nitrogen atom in a tertiary amine —N(C2H5)2 of RhC donor with acceptor. The synthesized solid complexes were under go to thermogravimetric analyses to investigate their thermal stability and decomposition steps. The molar conductance measurements revealed that RhC complexes have an electrolytic statement. The thermal stability of rhodamine C complexes was enhanced in comparable with RhC itself. The polymer membranes of poly-methyl methacrylate)(PMMA) combined with the RhC charge(transfer complexes in chloroform solvent have been prepared and characterized by(infrared & electronic) spectroscopy and scanning electron microscopy(SEM) morphological examination. The photo-stability properties of the RhC complexes have been investigated.
