Experimental spectroscopic, molecular structure, electronic solvation, biological prediction and topological analysis of 2, 4, 6-tri (propan-2-yl) benzenesulfonyl chloride: An antidepressant agent

Crystal Growth, Physicochemical Investigation, and Raman Spectroscopy: Exploration of Intramolecular Charge Transfer in NLO Chromophore DAST

“…The e – localization function (ELF) is a widely adopted method for assessing electron localization within atomic or molecular structures. ELF analysis provides valuable insights into the chemical shape, molecular reactivity, and bonding characteristics . In Figure a,b, we present both two-dimensional and three-dimensional representations of the electron localization function through color-filled maps.…”

“…ELF analysis provides valuable insights into the chemical shape, molecular reactivity, and bonding characteristics. 44 In Figure 6a DOS Analysis. We employed Mulliken population analysis to investigate and generate density of states (DOS) and projected density of states (PDOS) by processing molecular orbital data with the GaussSum software suite.…”

Bandgap reduction and efficiency enhancement in Cs2AgBiBr6 double perovskite solar cells through gallium substitution

“…66 On the Pauling scale, when the electronegativity difference is below 0.5, it commonly leads to a non-polar covalent bond. The connection between the E g and optical electronegativity ( χ *) in different binary systems is articulated as follows: 67–69 E g = 3.72(Δ χ *)where Δ χ * is the difference of the electronegativity between anion and cation. In the case of pristine Cs 2 AgBiBr 6 , the Δ χ * value is 0.51, while for Cs 2 Ag 0.95 Ga 0.05 BiBr 6 , it reduces to 0.5.…”

“…66 On the Pauling scale, when the electronegativity difference is below 0.5, it commonly leads to a non-polar covalent bond. The connection between the E g and optical electronegativity (c*) in different binary systems is articulated as follows: [67][68][69]…”