Solvent-free mechanochemical synthesis, hirshfeld surface analysis, crystal structure, spectroscopic characterization and NBO analysis of Bis(ammonium) Bis((4-methoxyphenyl) phosphonodithioato)-nickel (II) dihydrate with DFT studies

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

“…The interactions between π orbitals of carbon and cerium (π(C22−N27) interactions), as well as the antibonding π* orbitals of carbon and cerium (π*(C22−N27) interactions), play a significant role in the conjugation of π* bonds in aromatic rings. The study observed interactions between the πC12−C17 bond and the π*C13−C14 and π*C15−C16 bonds, as well as between the πC13−C14 bond and the π*C12−C17 and π*C15−C16 bonds, and finally between the πC15−C16 bond and the π*C12−C17 and π*C13−C14 bonds [70] . These interactions were detected in the C12/C17 benzene ring and resulted in stabilization energies of 28.08, 48.88, 38.97, 28.76, 25.22, and 38.62 kcal/mol, respectively.…”

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 stabilization energies E(2) for electron transfers from Lewis‐type donor orbitals to acceptor orbitals (non‐Lewis NBOs) are calculated for NBO analysis. [ 66 ] Stronger donor‐acceptor interactions and more delocalized electron coupling across the whole system are indicated by larger E(2) values. Because the orbitals are chosen through a mathematical process that takes priority having the highest ratio of electron density, NBO analysis gives an accurate representation of the Lewis structure.…”

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor

“…Further, the natural population analysis showed that 170 electrons in the ZEA molecule are distributed on the sub-shells (Table S6 of supporting information). It should be noted that electronegative atoms have the tendency to donate electrons whereas, electropositive atoms tend to accept electrons [ 44 , 45 , 46 , 47 , 48 , 49 , 50 ] Hence, AFM1 molecule has the highest electronegative charge of -0.75723 e accumulated on O 37 and have the tendency to donate electron compared to other investigated mycotoxins. However, ZEA is found to have the highest electropositive charge of 0.83796 e on the C 13 atom (Table S5 of supporting information).…”