Frontier Molecular Orbital Theory (FMO) is crucial in organic chemistry, focusing on theHighest Occupied Molecular Orbital(HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO). The HOMO is the highest energy orbital containing electrons, while the LUMO is the lowest energy orbital without electron...
In present work, the HOMO in mer-Alq3 is localized mainly at A-ligand, whereas LUMO is localized mainly at B-ligand. This pattern is in agreement with a previous DFT study published by Curioni et al. [26]. The HOMOs and LUMOs in the “CH”/N substituted derivatives of mer-Alq3 show...
LUMO energy gaps decrease in the order NVC > M1 > B1 > M2 > B2. The considerable coupling between the carbazole and (CO) 3 in M1 creates an asymmetric environment about the chromiumatom, leading to modest second-order responses. The PPh ...
We have explained the distribution of HOMO and LUMO on different individual ligands based on energy decomposition analysis. Blue, green, violet, yellow and... A Irfan,AG Al-Sehemi,J Zhang - https://www.lap-publishing.com/ 被引量: 0发表: 2012年 Structure and electronic properties of tris(...
V. Arjunan, R. Santhanam, S. Sakiladevi, M.K. Marchewka, S. Mohan, Synthesis and characterization of an anticoagulant 4-hydroxy-1-thiocoumarin by FTIR, FT-Raman, NMR, DFT, NBO and HOMO-LUMO analysis, J. Mol. Struct. 1037 (2013) 305e316....
In order to confirm the effects of positive charges of alkyl viologens (C(n)VC(n), n = 3, 5, 7 and 9) with aromatic rings, the changes in the HOMO-LUMO energy gap have been studied using the cyclic-voltammetry the UV-visible spectra, and the calculations of the AM1 method. The ...
aisomerization coordinate. The first singlet excited state (S1) energies[translate] aground state (S0) surface using time-dependent density functional theory[translate] aunoccupied ð* molecular orbital (HOMO f LUMO). The excitation[translate]...
Nevertheless, the strong increase of the optical density in the spectral region of the lowest HOMO–LUMO transitions and the frequency shift of absorption and fluorescence bands may be explained by a mixing of the states of adjacent molecules in the crystal. Moreover, peculiar emission features ...
Figure 1 shows the conformation and the frontier molecular orbitals for the C80 Ih isomer. This member of the family has the most pronounced symmetry out of the entire set. Curiously the HOMO seems to be a single orbital, however it is very near the LUMO, with such a closeness that it ...
Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab initio Hartree-Fock calculations, Sundaraganesan, N.; Elango, G.; Meganathan, C.; Karthikeyan, B.; Kurt, M., Molecular Simulation, 2009, Vol.35(9), p.705-713....