Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

“…The ELF and the LOL have been widely employed to elucidate the interconnections between electrical and geometric structures and to enhance comprehension of the bonding dynamics of chemical reactive sites situated on molecular surfaces are present in Figure 13. The color red is indicative of a geographical area characterized by elevated levels of ELF and LOL values, whereas the color blue signifies a region with comparatively lower ELF and LOL values [71] . The colors red and blue were employed to represent the localization and delocalization of chemical electrons, respectively.…”

“…The color red is indicative of a geographical area characterized by elevated levels of ELF and LOL values, whereas the color blue signifies a region with comparatively lower ELF and LOL values. [71] The colors red and blue were employed to represent the localization and delocalization of chemical electrons, respectively. The graphs depict the presence of red zones, indicating electron depletion, around hydrogen atoms.…”

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

“…In the ELF map, the regions surrounding carbon atoms exhibit lower values, suggesting the presence of delocalized electrons. Conversely, the regions surrounding hydrogen atoms display relatively higher values, showing the presence of localized electrons involved in bonding and non-bonding interactions [ 85 ]. Therefore, a notable ELF or LOL value is observed in the contested region, indicating a distinct electron localization caused by a covalent bond, a lone pair of electrons, or a nuclear shell.…”

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

“…The weaker n‐delocalized orbital is coloured blue, while the strong one is coloured red. [ 74 ] The carbon atomsof this molecule are colored blue, the chlorine atoms are colored green, and the nitrogen atoms are colored red, and in a whole represent that the electron density present in these atoms is higher compared to the upper limit of the LOL scale.…”