Synthesis, spectroscopic (FT-IR, FT-Raman, NMR), reactivity (ELF, LOL and Fukui) and docking studies on 3-(2‑hydroxy-3‑methoxy-phenyl)-1-(3-nitro-phenyl)-propenone by experimental and DFT methods

Design, Vibrational and Fluorescence Spectroscopic Properties, and Molecular Docking Studies of 3‐(5‐Bromobenzofuran‐3‐ylmethyl)‐5‐(4‐methoxyphenyl)‐4H‐[1,2,4]‐triazole by Experimental and Density Functional Theory Methods

“…The FMO study reveals the basic idea about the structural and molecular reactivity properties of the organic molecules. The capability of an electron contributing is characterized by the highest occupied molecular orbital (HOMO) and capability of obtaining electron is characterized by lowest unoccupied molecular orbital (LUMO) [60–61] . In this report, we have conducted the FMO analysis through DFT method with same basis set for the BBT molecule.…”

“…The capability of an electron contributing is characterized by the highest occupied molecular orbital (HOMO) and capa-bility of obtaining electron is characterized by lowest unoccupied molecular orbital (LUMO). [60][61] In this report, we have conducted the FMO analysis through DFT method with same basis set for the BBT molecule. The gap among the HOMO-LUMO is recognized as band gap energy (E g ) it is essential to identify the electron conductivity characteristics ChemistrySelect of the molecules.…”

Experimental study and quantum chemical calculation of free radical reactions in ciprofloxacin degradation during the UV/chlorine oxidation process

“…It is believed that a small energy gap indicates that the molecule is chemically active and susceptible to reaction and that a large energy gap suggests that the molecule is chemically inert. 57 Fig. 4 shows that the energies of the HOMO, HOMO-1, and HOMO-2 are −7.564 eV, −7.864 eV, and −8.490 eV, whereas the energies of the LUMO, LUMO+1, and LUMO+2 are −1.197 eV, −0.544 eV, and −0.299 eV, respectively.…”

Synthesis, Spectroscopic (FT‐IR, FT‐Raman), Electronic Properties and Molecular Docking Studies of 1‐(2, 6‐dibromo‐4‐methyl‐phenoxymethyl)‐benzo[f]chromen‐3‐one

“…The molecular structure and size of the molecules, as well as their neutral, positive and negative electrostatic potential areas are provided by the MEP. The regions of the highest negative, positive, and zero electrostatic potential are represented by the colours red, blue, and green, respectively [44] . In this study, the MEP map for the DBMPBC is determined from optimized structure using the DFT/B3LYP/6‐311++G (d, p) basis level of theory.…”

“…The regions of the highest negative, positive, and zero electrostatic potential are represented by the colours red, blue, and green, respectively. [44] In this study, the MEP map for the DBMPBC is determined from optimized structure using the DFT/B3LYP/6-311 + + G (d, p) basis level of theory. In the MEP map, the highest negative region of the molecule is shown by an electrophilic attack in the 3D plot, which is denoted by the colour red, although the highest positive region is represented by a nucleophilic attack that is signified by the colour blue.…”