Structural insights, spectral, flourescence, Z-scan, C-H…O/N-H…O hydrogen bonding and AIM, RDG, ELF, LOL, FUKUI analysis, NLO activity of N-2(Methoxy phenyl) acetamide

Synthesis, solvent role, absorption and emission studies of cytosine derivative

“…10 . Denoted is the molecular graph that contains every Bond Critical Point (BCP) of the ELF [ 82 ]. The electron energy density and the negative value of the Laplacian serve as indicators of the electronic charge concentration at the Bond Critical Point (BCP) [ 83 ].…”

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

“…The electron localization function (ELF) is an efficient theory to show the electron occupation sites after sensing cations [ [81] , [82] , [83] ]. It is indicated that a donor-acceptor couple exists between selected cations and the NBD-Morph molecule.…”

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

“…[ 71 ] However, a very low value implies that electrons are highly dispersed all around the molecule have the highest localized electron densities are shown by the carbon, nitrogen, and chlorine atoms of the concerned molecule. [ 72 ] A description to the compound localized and delocalized molecular orbital positions are supplied with the aid of the LOL map. [ 73 ] The counter map of LOL is colored in accordance with a range of 0.0 to 0.8 Bohr.…”