The HOMO and LUMO energy bandgap of CR-TPE-T was approximately 1.45 eV (Fig. 1b). Fig. 1 Characterization and properties of the CR NPs. (a) Chemical structure and optimized molecular geometry of CR-TPE-T. (b) The calculated frontier molecular orbitals of CR-TPE-T calculated by the ...
e The proposed highest-occupied molecular orbital (HOMO) and lowest-unoccupied molecular orbital (LUMO) of the device. f Forward-viewing CE and PE as a function of luminance for device W1. Inset: normalised EL spectra along the whole range of luminance. Reprinted with permission from ref. 46...
206). For P1@DBU, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were located on nitrogen atoms of DBU and esters of polyesters, respectively. For DBU-initiated P1-DBU, the HOMO and LUMO were located on ester moieties and the quaternary nitrogen ...
Fig. 3: Optical properties of full-color fluorescent CQDs. a Normalized PL spectra of CQDs. b Photographs of CQDs under 365 nm-UV light irradiation. c Dependence of the HOMO and LUMO energy levels of CQDs. Full size image To gain further insights into the properties of the synthesized CQDs...
Secondly, the electrons and holes get migrated to the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO), correspondingly. Accordingly, LUMO and HOMO are referred to as the conduction band and valance band, respectively. Thirdly, the intrinsic quantum yield ...
[33]. The Chemcraft version 1.8 software suite and Gaussian View version 6.0.1 package were employed to visualize the optimized structure of the ternary complex. Key chemical quantum parameters, including (EHOMO) and (ELUMO), as well as the HOMO–LUMO energy gap (ΔE), were computed for ...
Theoretical calculations show that the energy gap between HOMO and LUMO depend on the position of methoxy groups and are lower in solution. Chlorination and bromination on α-position of 1,3-diketone moiety do not change the preferential form being cis keto-enol as in parent compounds....
human reads were removed from each barcode fastq file by mapping each barcode's reads against theHomo sapiensreference genome CHM13v2 [41] using minimap2 (version 2.17) [42]. Un-mapped reads to the CHM13v12 were included for mapping against the RefSeq database curated as of the 6th of ...
Among various ester solvents, diethyl carbonate (DEC) stands out due to its low polar, high LUMO energy, low highest occupied molecular orbital (HOMO) energy, low viscosity and low cost. Cao and co-workers added DEC into the propylene carbonate-based electrolytes to change the structure of sol...
Calculations based on the semi-empirical molecular orbital theory AM1 for 3D-optimized structures and their highest occupied molecular orbital (HOMO) π-electron clouds were performed using WinMOPAC 3.0 software (Fujitsu, Tokyo, Japan). A multi-color hologram was reproduced using an updatable multi-...