Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and molecular docking studies

Eu3+-MOF fluorescence sensor based on a dual-ligand strategy for visualised detection of an anthrax biomarker 2,6-pyridine dicarboxylic acid

“…Meanwhile, the O-H stretching vibrations at 3436 cm −1 in Eu-MOF and 3425 cm −1 in DPA shift to 3441 cm −1 in DPA@Eu-MOF. Considering the structure of the ligands, it is inferred that the -NH 2 in Eu-MOF forms N-H⋯O hydrogen bond with the carboxyl oxygen in DPA, [40][41][42] thereby enhancing the luminescence of the ligand. The interaction between Eu-MOF and DPA was further examined by XPS.…”

Fe3O4 Nanoparticles Catalyzed Tandem Synthesis of Fluorescent 3‐(4,5‐diaryl‐1H‐imidazol‐2‐yl) quinoline‐2‐amines: Solvatochromic, DFT and Biological Studies

“…It has several applications in the chemistry and material sciences for deciphering and predicting the molecular structure, spectroscopic characteristics, and other significant molecular properties. [27,28] By DFT study, the surfaces of the electrochemical potential, electrostatic potential mapping, hydrogen bonding, chemical reactivity and frontier molecular orbital energy levels viz., (HOMO and LUMO) [29][30][31][32] have been predicted. The synthesized compounds 4 m, 4 s, 4 u, 4 v, 4 y and 4 z molecules were structurally optimized using the above parameters.…”

“…Further, the most widely used tool for theoretical modeling is density functional theory (DFT). It has several applications in the chemistry and material sciences for deciphering and predicting the molecular structure, spectroscopic characteristics, and other significant molecular properties [27,28] . By DFT study, the surfaces of the electrochemical potential, electrostatic potential mapping, hydrogen bonding, chemical reactivity and frontier molecular orbital energy levels viz ., (HOMO and LUMO) [29–32] have been predicted.…”

Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2-[(1H-Benzimidazol-1-yl)-methyl]benzoic Acid

“…The Molecular Electrostatic Potential provides a qualitative estimate of the molecule reactive area, whereas Fukui function analysis provides a quantitative estimate. Molecular docking experiments are used to find the interaction of ligand (21HBMBA) with a suitable protein downloaded from RSCPDB site; these proteins may be transferase, kinase, hydrolase, oxidoreductase, Hydrolase, lyase/dehydratase, or hydroxylase domains [20][21][22][23][24].…”