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Synthesis, theoretical and experimental spectroscopic properties, molecular docking, ADMET, and RDG analysis of copper(II) complex of dichloro(1,10‑phenanthroline)(1,2,4‑triazole‑3‑carboxcylic acid
(Springer Science and Business Media Deutschland GmbH, 2022)
A new dichloro(1,10-phenanthroline)(1,2,4-triazole-3-carboxylic-acid)copper(II) was synthesized, and the most stable optimized structure was determined using the B3LYP/LANL2DZ basis set, followed by FTIR and NMR characterization. ...
Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4'& nbsp;-Dimethoxy-2,2'-Bipyridine
(Elsevier, 2022)
The present study describes the torsional potentials, molecular geometry in monomer and dimer forms of purchased 4,4'-dimethoxy-2,2'-bipyridine (Dmobpy). The results of experimental Fourier Transform Infrared (FT-IR) and ...
Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4′-Dimethoxy-2,2′-Bipyridine
(Elsevier B.V., 2022)
The present study describes the torsional potentials, molecular geometry in monomer and dimer forms
of purchased 4,4′-dimethoxy-2,2′-bipyridine (Dmobpy). The results of experimental Fourier Transform In-
frared (FT-IR) ...
Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects
(Elsevier B.V., 2022)
In the current study, the toxic material Poly-hexamethylene biguanide hydrochloride (PHMB) has been characterized by UV–Visible and infrared spectroscopy in different solvent environments. The nature of the molecular ...
Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube
(Elsevier B.V., 2020)
Density functional theory (DFT) is used to examine the formation possibility of a stable interaction between 5-fluorouracil (5-FU) drug molecule and a pristine, boron (B), aluminum (Al), and gallium (Ga)-doped carbon ...
A multi-spectroscopic, computational and molecular modeling studies on anti-apoptotic proteins with Boc-D-Lys-OH
(ELSEVIER, 2020)
Synthesized molecules have attracted much interest due their biological activity. Anti-apoptotic proteins such as BCL-2, BCL-w, MCL-1, AKT1 and BRAE have potential roles in apoptosis mechanism. Suppression of these ...
Synthesis of the nickel(II) complexes bearing tetradentate thiosemicarbazone through Michael addition of n‑alcohols. Experimental, theoretical characterization and antioxidant properties
(Springer, 2022)
New thiosemicarbazone derivative, 3-benzylidene-2,4-pentanedione-S-methyl-thiosemicarbazone hydrogen iodide (TSC), was synthesized and characterized by elemental analysis, IR, 1 H NMR and single crystal X-ray difraction. ...
Molecular structure, quantum chemical and spectroscopic properties of 2,6-dibromonaphthalene by density functional theory calculations
(Elsevier, 2022)
In this work, the quantum chemical calculations were performed by means of the Gaussian09 packet pro-gram, using DFT in gas phase at the B3LYP level, with cc-pVDZ, cc-pVTZ, 6-31G(d,p) and 6-311G(d,p) basis sets. The most ...
Electronic, Elastic, Vibrational and Thermodynamic Properties of HfIrX (X = As, Sb and Bi) Compounds: Insights from DFT-Based Computer Simulation
(Springer, 2020)
Ab-initio calculations were performed to reveal and thoroughly understand the structural, electronic, elastic, thermodynamic and vibrational properties of HfIrX (X = As, Sb and Bi) compounds in the C1b phase. Basic physical ...
A combined experimental and theoretical study on vibrational spectra of 3-pyridyl methyl ketone
(Taylor and Francis Inc., 2020)
Using some spectral methods and density functional theory calculations, a complete structural, vibrational, thermodynamic, electronic, nonlinear optical properties of 3-pyridyl methyl ketone have been evaluated. The Fourier ...
