Molecular modeling, DFT studies and biological evaluation of methyl 2,8-dichloro-1,2-dihydroquinoline-3-carboxylate

Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

“…51 The quantum descriptors presented in Table 3 were calculated using equations presented in the literature. 52 The famous Koopmans approximation 53 was used to further understand and assess the sensitivity and conductivity of the examined sensor material in terms of chemical hardness ( η ), described as the resistance of atoms or atom groups to charge transfer; 54 electronegativity ( χ ), the tendency of an atom or atom group to attract electrons; 55 chemical potential ( μ ) or electronic potential, the measure of an atom or group of atoms' likelihood of escaping its ground/non-excited state; 56 electrophilicity index ( ω ), a measure of the electron acceptor affinity to gain an additional electronic charge from the surrounding systems; 57 and chemical softness ( σ ), which accurately depicts an atom's proclivity to accept electrons/electrons. 58 As a result, these characteristics provide additional light on the reactivity, stability, and intermolecular interactions of chemical systems, as well as the electric and optical properties of the same systems, which were approximated using Koopmans' approximation and conceptual density theory.…”

Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)

“…This reduction in the energy gap can be attributed to the decreased electron transfer potential barrier. Furthermore, the impact of the external electric field (EF) on the length of these molecular systems (n-Corannulene) revealed a reduction in the length of each structure as the electric field's intensity increased [ 45 , 46 ]. The EF effects on length of the organic molecular systems can be because of the positive and negative charge centers separation and as well as reducing dihedral and tetrahedral angles in these systems, as structure responses to applied external EF (see Table 4 ).…”

Benchmarking Mechanistic Structural, Molecular Docking, ADMET and Biological Properties of Methyl- Imidazole Derivatives: Potential Anti-Cancer Agents

“…2 present information about the frontier molecular orbitals of the studied molecules (M1, M2, M3, M4,) at ve different theoretical methods DFT/B3LYP, B3PW91, M062X, PBE0, ωB967XD functional with 6-311 + + G(d,p) basis set. In chemistry, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of a molecule are referred to as border molecular orbitals [38][39]. These orbitals are crucial in determining a molecule's reactivity and other characteristics in relation to its applications [40].…”