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Structural study and vibrational assignments of anticonvulsant topiramate by using dft calculations and two harmonic force fields
(AMG Transcend Association, 2020-09)
B3LYP/6-311++G** calculations have been combined with the scaled quantum mechanical force field (SQMFF) methodology to study structural and vibrational properties of anticonvulsant topiramate (TPM) agent. The 123 vibration ...
Synthesis, DFT calculations of structure, vibrational and thermal decomposition studies of the metal complex Pb[Mn(C3H2O4)2(H2O)2]
(Elsevier, 2015-04-15)
The metallo-organic complex Pb[Mn(C3H2O4)2(H2O)2] was synthesized and characterized by IR and Raman spectroscopy and powder X-ray diffraction methods. The cell parameters for the complex were determined from powder X-ray ...
Synthesis, characterization, X-ray crystal structure, DFT calculation, DNA binding, and antimicrobial assays of two new mixed-ligand copper(II) complexes
(Pergamon-Elsevier Science Ltd, 2015-05)
Two new Cu(II) complexes, [Cu(L)(phen)] (1), [Cu(L)(bipy)] (2), where L2- = (3-methoxy-2oxidobenzylidene)benzohydrazidato, phen = 1,10 phenanthroline, and bipy = 2,2′ bipyridine, were prepared and fully characterized using ...
NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
(Sociedad Chilena de Química, 2000)
Vibrational assignments of two polymorphic forms of metaxolone by using DFT calculations and the SQM methodology
(IJSRM, 2018-02)
A theoretical study has been performed on the musclerelaxant 5-[(3, 5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one, of generic name metaxolone (MTX), by using the hybridB3LYP/6-31G calculations in the gas phase and ...
Ab-initio and DFT calculationd on molecular structure, NBO, HOMO-LUMO study and a new vibrational analysis of 4-(dimethylamino) benzaldehyde
(Pergamon-Elsevier Science Ltd, 2015-01)
The experimental and theoretical study on the molecular structure and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde (DMABA) is presented. The IR and Raman spectra were recorded in solid state. Optimized ...
A deep investigation into the thermal degradation of urethane dimethacrylate polymer
(2021-01-01)
This work investigates in depth the thermal degradation process of a polymer of urethane dimethacrylate (UDMA). UDMA monomer has been widely used in dental restorations and biomaterials. The use of density functional theory ...