Electron population terms 〈〉 are evaluated for N=Se, S, and O. Calculations are performed on HOMO and LUMO constructed by pure atomic 4p(Se), 3p(S), and 2p(O) orbitals, employing the 6-311+G(3d) and/or 6-311++G(3df,3pd) basis sets at the HF, MP2, and DFT (B3LYP) ...
Hazard and risk assessment of nanomaterials (NMs) face challenges due to, among others, the numerous existing nanoforms, discordant data and conflicting results found in the literature, and specific challenges in the application of strategies such as grouping and read-across, emphasizing the need for...
Considering the typical value of the band gap in semiconductors (\(\Delta E_g/ \ge 1\) eV) or the so-called HOMO–LUMO (Higher Occupied Molecular Orbital/Lowest Unoccupied Molecular Orbital) molecular gap, the characteristic frequencies of expansion coefficients are orders of magnitude higher ...
When Diels and Alder originally discovered this phenomenon, they assigned the name “endo” to the major product (where the dienophile is pointing “in”, towards the alkene) , and the term “exo” (outside, such as in “exoskeleton”) to refer to the minor product (where...
29 Still, potential offsets can be minimized by structurally modifying the ETM/HTM materials to alter their highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies to more closely match the conduction band (CB) and valence band (VB) of the perovskite ...
For this reason, in order to perform defensive tasks, they developed a series of features remarkably different than those of animal species. As a result, plants communicate, or "signal", with each other, using a complex internal analysis system to find nutrients, spread their species and even...
HOMO – LUMO gapThe purpose of our study is to theoretically calculate the HOMO – LUMO gaps and aromaticity indices (HOMA, PDI, FLU, MCBO, PLR, Shannon, and NICS) for graphene quantum dot molecule and its seventeen derivatives. The correlation between the HOMO – LUMO gap and each ...
The 4p, 3p, and 2p values correlate well with the corresponding MO energies (N) for all calculation levels employed. Plots of HOMO and LUMO versus Q(N) (N=Se, S, and O) at the HF and MP2 levels are analyzed as two correlations. However, the plots at the DFT level can be ...
Moreover, we also find that rigidifying the core structure can make the HOMO down-shift and the lowest unoccupied molecular orbital (LUMO) up-shift simultaneously. On the other hand, the quasi-planar molecular architecture and the delocalized frontier molecular orbitals can effectively enhance the ...
Moreover, we also find that rigidifying the core structure can make the HOMO down-shift and the lowest unoccupied molecular orbital (LUMO) up-shift simultaneously. On the other hand, the quasi-planar molecular architecture and the delocalized frontier molecular orbitals can effectively enhance the ...