Theoretical insights into photochemical ESITP process for novel DMP-HBT-py compound

We execute the density functional theory(DFT) and time-dependent density functional theory(TDDFT) approaches to make a detailed exploration about excited state luminescent properties as well as excited state intramolecular proton transfer(ESIPT) mechanism for the novel 2,6-dimethyl phenyl(DMP-HBT-py) system. Firstly, we check and confirm the formation and stabilization of hydrogen bonding interaction for DMP-HBT-py. Via optimized geometrical parameters of primary chemical bond and infrared(IR) spectra, we find O–H··· N hydrogen bond of DMP-HBT-py should be strengthened in S1 state. Insights into frontier molecular orbitals(MOs) analyses, we infer charge redistribution and charge transfer(ICT)phenomena motivate ESIPT trend. Via probing into potential energy curves(PECs) in related electronic states, we come up with the ultrafast ESIPT behavior due to low potential barrier. Furthermore, we search the reaction transition state(TS)structure, the ultrafast ESIPT behavior and mechanism of DMP-HBT-py compound can be re-confirmed. We sincerely wish this work could play roles in further developing novel applications based on DMP-HBT-py compound and in promoting efficient solid emitters in OLEDs in future.

Systematic study of Ce^(3+) on the structural and magnetic properties of Cu nanosized ferrites for potential applications

Ce^（3＋） substituted Cu-spinel nanoferrites CuCe_xFe_（2-x）O_4（x=0.00, 0.02, 0.04, 0.06, 0.08 and 0.10） were synthesized via sol-gel self-combustion hybrid route. Single phase spinel ferrite of Cu nanoferrites were examined using X-ray diffraction（XRD） analysis whereas the multiphase structure was observed as Ce contents increased from x=0.06. Field emission scanning electron microscopy（FESEM）, Thermogravimetric and differential thermal analysis（TGA and DTA） and Fourier transform infrared spectroscopy（FTIR） were used to find out the morphology phase and metal stretching vibrations of Ce^（3＋） substituted nanocrystalline ferrites. The crystallite size was increased and found in the range of 25-91 nm. The agglomerations in Cu ferrite samples increase as the Ce^（3＋） concentration increases. The magnetic properties such as remanence, saturation magnetization, coercivity, Bohr magneton and magnetocrystalline anisotropy constant（K） were determined using M-H loops recorded from a vibrating sample magnetometer（VSM）. Saturation magnetization, remanence and coercivity are increased as the Ce^（3＋）contents increase in Cu nanocrystalline samples. Moreover, law of approach to saturation（LoA） was used to calculate the maximum value of saturation for Ce-doped Cu nanoferrites. The soft magnetic behaviour of the Cu nanoferrite is observed as compared to the samples substituted with the increased Ce contents in Cu nanocrystalline ferrite. Bohr magneton and magnetocrystalline anisotropy are found to increase with the substitution of rare earth Ce^（3＋） contents in Cu spinel nanocrystalline ferrite. Cedoped Cu nanocrystalline ferrites with excellent properties may be suitable for potential applications in sensing, security, switching, core, multilayer chip inductor, biomedical and microwave absorption applications.