Synthesis, XRD, hirshfeld surface analysis, ESP, HOMO-LUMO, quantum chemical modeling and anticancer activity of di(p-methyl benzyl)(dibromo)(1,10-phenanthroline) tin(IV) complex

A novel cobalt(ii) acetate complex bearing lutidine ligand: a promising electrocatalyst for oxygen evolution reaction

“…In this way, we can understand the relative polarity of a particular system. 53,54 In the present case, we observe a deep red color at the oxygen centers of acetate ligand while a positive potential around the substituted pyridine ring. Lone pair of electrons is generally associated with a negative potential; thus, a reddish coloration is observed around the oxygen centers.…”

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

“…[ 57 ] By varying the shades of each color, the MEP map illustrates the varying levels of electrostatic potential that are present within the molecule. [ 58 ] Different color represents different levels of electrostatic potential. [ 59 ] The blue, green, yellow, orange, and red colours presented fabricate the spectrum of the electrostatic potential.…”

“…Both covalent bonds and NCI lead to nearly insignificant RDG. [ 58 ] The second value corresponding to the Hessian of the second derivative of the electron density (k2), depicts the interaction of electron density. The colour‐coded maps representing intra‐ and intermolecular attractive and repulsive forces ecan be obtained from the lectron density against molecule‐specific Hessian plots.…”

New flavone-based arylamides as potential V600E-BRAF inhibitors: Molecular docking, DFT, and pharmacokinetic properties

“…A good electron-donor molecule has a high HOMO energy, whereas a lower energy value indicates a weak electron-acceptor. 38 Also, a lower energy gap (LUMO–HOMO) significantly affects intermolecular charge transfer and molecule bioactivity. As a result, a small energy gap observed in the hit ligands positively affects the electron's movement from the HOMO to the LUMO, resulting in a strong affinity of the inhibitor for V600E-BRAF.…”