Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters

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.…”

Synthesis, Solvatochromic Studies, DFT Calculations, Characterization, and In Silico Molecular Docking Studies of Azo Dyes of 3‐Methyl‐1‐phenyl‐1H‐pyrazol‐5‐amine

“…And also, the green color isosurface corresponds to weak van der Waals force having the nearer zero value of eigen function and a sign of (λ 2 )ρ (the spiked value is � 0.01 a.u). [42,43] In the 3-dimensional RDG plots of azo molecules (A 1 -A 4 ), the blue-colored isosurface is developed near the -OH group predicting the presence of hydrogen bonds, the red color visualized in the middle of both the pyrazole ring and phenyl ring because of the presence of a steric hindrance and the greenish-red visible nearer the phenyl ring, pyrazole ring, and N, N-diethyl group.…”

Intermolecular interactions of cytosine DNA nucleoside base with Gallic acid and its Methylgallate and Ethylgallate derivatives

“…It has proven to be potent in studies of charge transfer in a given system. [17, 19] In previous investigations of GA , DFT has been used to expose its antioxidant ability, structural and electronic properties and its global parameters in gas phase and aqueous phase [20–22] . Badhani et al .…”

“…[17,19] In previous investigations of GA, DFT has been used to expose its antioxidant ability, structural and electronic properties and its global parameters in gas phase and aqueous phase. [20][21][22] Badhani et al studied GA and its anion with emphasis on their electronic and structural properties. [17] The tremendous applications of GA and its derivatives in the area of drug design to resolve the menace of emerging diseases in addition to the need to be better equipped for the future, there is a need to further understand, from the molecular perspective, the interaction of potential drug molecules with biomolecules.…”