Intermolecular interactions in ethanol solution of OABA: Raman, FTIR, DFT, M062X, MEP, NBO, FMO, AIM, NCI, RDG analysis
This study describes the effect of ethanol on the vibrational modes of ortho-aminobenzoic
acid (OABA) using Raman and FTIR spectroscopy. The intermolecular interactions between …
acid (OABA) using Raman and FTIR spectroscopy. The intermolecular interactions between …
[HTML][HTML] Hydrogen bonds interactions in biuret-water clusters: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NLO analysis
AS Kazachenko, N Issaoui, A Sagaama… - Journal of King Saud …, 2022 - Elsevier
In this work, we studied intermolecular aqueous clusters of biuret, an important urea
derivative. FTIR showed an increase in the intensity of absorption bands when water …
derivative. FTIR showed an increase in the intensity of absorption bands when water …
Intermolecular hydrogen bonds interactions in water clusters of ammonium sulfamate: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NBO analysis
AS Kazachenko, F Akman, H Abdelmoulahi… - Journal of Molecular …, 2021 - Elsevier
Ammonium sulfamate is an important sulfamic acid derivative. It has found wide application
as a herbicide, fire-resistant agent, etc. In this work, we investigated intermolecular aqueous …
as a herbicide, fire-resistant agent, etc. In this work, we investigated intermolecular aqueous …
[HTML][HTML] Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3, 4-dihydroxyphenyl) ethanaminium nitrate
M Medimagh, N Issaoui, S Gatfaoui… - Journal of King Saud …, 2021 - Elsevier
In this paper, experimental and theoretical results of 2-(3, 4-dihydroxyphenyl) ethanaminium
nitrate (2DOPN) have been investigated. From DFT calculations, molecular geometry and …
nitrate (2DOPN) have been investigated. From DFT calculations, molecular geometry and …
Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl) phenyl] acetamide and some polar liquids (IEFPCM solvation model) with Fukui …
G Bharathy, JC Prasana, S Muthu, A Irfan… - Journal of Molecular …, 2021 - Elsevier
The structural parameter, electron behaviour, wave function, and biological properties of N-
[4-(Ethylsulfamoyl) phenyl] acetamide are investigated using the Gaussian 16 W DFT tool. In …
[4-(Ethylsulfamoyl) phenyl] acetamide are investigated using the Gaussian 16 W DFT tool. In …
Sulfamic acid/water complexes (SAA-H2O (1-8)) intermolecular hydrogen bond interactions: FTIR, X-ray, DFT and AIM analysis
AS Kazachenko, M Medimagh, N Issaoui… - Journal of Molecular …, 2022 - Elsevier
Sulfamic acid is an essential reagent in organic chemistry. It is used in the synthesis of a
large number of substances used in many areas of industry. This study aims to …
large number of substances used in many areas of industry. This study aims to …
Advanced applications of chemo‐responsive dyes based odor imaging technology for fast sensing food quality and safety: A review
W Kang, H Lin, H Jiang… - … Reviews in Food …, 2021 - Wiley Online Library
Public attention to foodquality and safety has been increased significantly. Therefore,
appropriate analytical tools are needed to analyze and sense the food quality and safety …
appropriate analytical tools are needed to analyze and sense the food quality and safety …
Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2, 6 …
FM Manhas, A Fatima, I Verma, N Siddiqui… - Journal of Molecular …, 2022 - Elsevier
Abstract PDD (pyridine-2, 6-dicarbonyl dichloride) has been explored both experimentally
and theoretically. Pyridines and their analogues are heterocyclic nitrogenous compounds …
and theoretically. Pyridines and their analogues are heterocyclic nitrogenous compounds …
Coordination behavior, structural, statistical and theoretical investigation of biologically active metal-based isatin compounds
Isatin-core-containing ligands were synthesized by reacting an equimolar ratio of isatin with
ethanolamine and anthranilic acid, respectively. The ligands were characterized by using FT …
ethanolamine and anthranilic acid, respectively. The ligands were characterized by using FT …
Fe (III), Ni (II), and Cu (II)-moxifloxacin-tri-substituted imidazole mixed ligand complexes: Synthesis, structural, DFT, biological, and protein-binding analysis
Herein, three new mixed-ligand complexes were synthesized through the reaction of Fe (III),
Ni (II) and Cu (II) with moxifloxacin (MOX) in the presence of tri-substituted imidazole (TSI) to …
Ni (II) and Cu (II) with moxifloxacin (MOX) in the presence of tri-substituted imidazole (TSI) to …