Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV–Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one: Experimental and computational modeling approach

Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

“…The MEP was computed from DFT way and WB97XD/6‐311 + G(2d,p) basis set. [ 26 ] Predict the nucleophile and electrophile attack of the compound C1, the MEP is most important one. [ 27 ] The blue and red color indicated to more electron rich and more electron poor region of the molecule; [ 23,28,29 ] electron rich and poor region was shown in figure 3.…”

Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations

“…NBO analysis was carried out in order to predict the important intra molecular interactions, nature and charge transfers within FDD [45] . Various solvents are being used in the current study to examine the properties of electrons in FDD [46] . HOMO-LUMO and UV analyses are done in different solvents using the IEFPCM model.…”

Exploring novel fluorine rich fuberidazole derivatives as hypoxic cancer inhibitors: design, synthesis, pharmacokinetics, molecular docking and DFT evaluations

“…The polarizability refers to the magnitude of electron density distortion and responsiveness of a system when a static electric field is applied externally. It was reported that particularly large values of hyperpolarizability are a key requirement for a Both above properties decrease with increasing the electronegativity of the halogen atom and increase by the introduction of the bulky electron-donating alkyl substituent at the Natom (40). This can be explained as electron-donating groups increase the induced ring current, which can then be responsible for the enhanced NLO response.…”

“…The polarizability (α ave ) and first-order hyperpolarizability (β tot ) showed a similar trend to what was observed for dipole moment. Both above properties decrease with increasing the electronegativity of the halogen atom and increase by the introduction of the bulky electron-donating alkyl substituent at the N-atom(40). This can be explained as electron-donating groups increase the induced ring current, which can then be responsible for the enhanced NLO response.…”