1404233-57-3Relevant academic research and scientific papers
Synthesis, spectroscopic characterization and quantum chemical computational studies on 1-acetyl-3,5-di(4-methylphenyl)-1H-pyrazole
Inkaya, Ersin,Din?er, Muharrem,Korkusuz, Elif,Yildirim, Ismail,Büyükgüng?r, Orhan
, p. 133 - 139 (2012)
The pyrazole compound 1-acetyl-3,5-di(4-methylphenyl)-1H-pyrazole, (C 19H18N2O), was characterized by X-ray single crystal diffraction technique, IR-NMR spectroscopy and quantum chemical computational methods as both experimental and theoretically. The compound crystallizes in the monoclinic space group C 2/c with a = 32.5334 (1) ?, b = 5.8060 (1) ?, c = 23.6519 (8) ?, β = 134.572 (2)°, and Z = 8. The molecular geometry was also optimized using the Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with the 6-311G(d,p) basis set and compared with the experimental data. To determine conformational flexibility, molecular energy profile of the tittle compound was obtained by semi-empirical (AM1) with respect to selected degree of torsional freedom, which was varied from -180° to +180° in steps 10°. From the optimized geometry of the molecule, vibrational frequencies, gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values, molecular electrostatic potential (MEP) distribution, non-linear optical properties, frontier molecular orbitals (FMOs) of the title compound have been calculated in the ground state theoretically. The theoretical result showed good agreement with the experimental values.
Synthesis of [3,3′(4H,4′H)-Bi-2H-1,3-oxazine]-4,4′-diones and their hydrolysis
Korkusuz, Elif,Yildirim, Ismail
, p. 1339 - 1347 (2013/08/23)
The [3,3′(4H,4′H)-bi-2H-1,3-oxazine]-4,4′-diones 3a-3i were obtained by [2+4] cycloaddition reactions of furan-2,3-diones 1a-1c with aromatic aldazines 2a-2d (Scheme 1). So, new derivatives of bi-2H-1,3-oxazines and their hydrolysis products, 3,5-diaryl-1H-pyrazoles 4a-4c (Scheme 3), which are potential biologically active compounds, were synthesized for the first time. Copyright
