Can Alaşalvar

DFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino)methyl]phenol

We have reported synthesis and characterization of (E)-2-nitro-4-[(phenylimino)methyl]phenol by using X-ray crystallographic method, FT-IR and UV-vis spectroscopies and density functional theory (DFT). Optimized geometry and vibrational frequencies of the title compound in the ground state have been computed by using B3LYP with the 6-311G+(d,p) basis set. HOMO-LUMO energy gap, Non-linear optical properties and NBO analysis of the compound are performed at B3LYP/6-311G+(d,p) level. Additionally, as remarkable properties, antioxidant activity of the title compound (CMPD) has been determined by using different antioxidant test methods i.e. ferric reducing antioxidant power (FRAP), hydrogen peroxide scavenging (HPSA), free radical scavenging (FRSA) and ferrous ion chelating activities (FICA). When compared with standards (BHA, BHT, and α-tocopherol), we have concluded that CPMD has effective FRAP, HPSA, FRSA and FICA.

Crystal structure, DFT and HF calculations and radical scavenging activities of (E)-4,6-dibromo-3-methoxy- 2-((3-methoxyphenylimino)methyl)phenol

In this study, (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol has been synthesized and characterized by using X-ray technique and FT-IR experimentally and using B3LYP/6-31G(d,p) and HF/6-31G(d,p) methods theoretically. The intermolecular and intramolecular interactions of the title compound have been determined according to X-ray results. The molecular geometry, vibrational frequencies of the title compound in the ground state have been calculated using the density functional B3LYP and HF method with the 6-31G(d,p) basis set and calculated bond parameters and vibrational frequencies values show good agreement with experimental values. Theoretical and experimental results show that tautomeric form of the structure is phenol-imine form. Besides HOMO-LUMO energy gap, molecular electrostatic potential map were performed at B3LYP/6-31G(d,p) level. It is worthy note of that, the free radical scavenging activities of the title compound were assessed using DPPH˙, DMPD˙(+), and ABTS˙(+) assays. The obtained results show that the title compound has effective DPPH˙ (SC50 2.61±0.09 μg/mL), DMPD˙(+) (SC50 2.82±0.14 μg/mL), and ABTS˙(+) (SC50 4.91±0.18 μg/mL) radical scavenging activities when compared with standard antioxidants (BHA, rutin, and trolox).

Molecular structure, quantum mechanical calculation and radical scavenging activities of (E)-4,6-dibromo-2-((3,5-dimethylphenylimino) methyl)-3-methoxyphenol and (E)-4,6-dibromo-2- ((2,6-dimethylphenylimino)methyl)-3-methoxyphenol compounds

In this study, (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds have been synthesized and characterized by using X-ray crystallographic method, FT-IR and Density functional method. The molecular geometry, vibrational frequencies of the title compounds in the ground state have been calculated by using B3LYP with the 6-31G(d,p) basis set. The tautomeric form of the compounds has been demonstrated by using single crystal X-ray method, FT-IR spectrometer and DFT method. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map and NBO analysis of the compounds are performed at B3LYP/6-31G(d,p) level. It may be remarked that the free radical scavenging activities of the title compounds were assessed using DPPH, DMPD+, and ABTS+ assays. The obtained results show that especially compound 2 has effective DPPH (SC50 1.52±0.14 μg/mL), DMPD+ (SC50 1.22±0.21 μg/mL), and ABTS+ (SC50 3.32±0.17 μg/mL) scavenging activities compared with standards (BHA, rutin, and trolox).

Crystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid.

The title compound, 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid, has been characterized by using elemental analysis, MS, FT-IR, 1H NMR and 13C NMR spectroscopic, and crystallographic techniques. The title compound crystallizes in the triclinic space group P-1 with a=9.612(1), b=9.894(1), c=17.380(1)Å, α=90.213(5)°, β=104.99(1)°, γ=111.072(5)°, V=1481.3(2)Å3 and Dx=1.483 g cm(-3) respectively. The structure of the compound has also been examined by using quantum chemical methods. The molecular geometry and vibrational frequencies of monomeric and dimeric form of the title compound in the ground state have been calculated by using the B3LYP/6-31G(d,p) level of the theory. The calculated results show that the optimized geometry and the theoretical vibration frequencies of the dimeric form are good agreement with experimental data. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map, thermodynamic properties of the title compound were performed at B3LYP/6-31G(d,p) level of theory.

Experimental (FT-IR, Laser-Raman and NMR) and Theoretical Spectroscopic Analysis of 3-[(N-methylanilino)methyl]-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione

The structure of a potential bioactive agent namely, 3-[(N-methylanilino)methyl]-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione was characterized by proton and carbon-13 nuclear magnetic resonance...

Spectroscopy studies, crystal structure and DFT calculations of 4-4{E-[(2-Fluorophenyl)imino]methyl}-2-methoxyphenol

The title compound 4{E-[(2-fluorophenyl)imino]methyl}-2-methoxyphenol has been synthesized and characterized by using FTIR, 1H and 13C NMR spectroscopic, and X-ray crystallographic techniques experimentally and using B3LYP/6-31G (d, p) method theoretically. The structure of the compound is stabilized by four intermolecular non-classical hydrogen bonds and an intramolecular interaction. As a result of all intermolecular interaction, non-classical hydrogen bonds that give rise to 2D network structures on the (100) plane. The crystal packing shows a tubular channel running parallel to the c axis. The solvent accessible void occupies a volume of 77.9 Å3. The molecular geometry, vibration frequencies, and gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of the title compound in the ground state have been calculated using the density functional (B3LYP) with the 6–31G (d, p) basis set. The calculated results show that the optimized geometry parameters, the theoretical vibration frequencies, and chemical shift values show good agreement with experimental values. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map, thermodynamic properties for the compound were performed at B3LYP/6-31G (d, p) level of theory.