2 research outputs found
THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN
In this study, the synthesis of bisisoxaoline
derivative of norbornadien from heterocyclic compounds was performed via
1,3-dipolar cycloaddition reaction, the structural properties of derivative characterized
by spectroscopic analysis such as FT-IR, 1H-NMR, 13C-NMR,
UV-Vis and the single-crystal X-ray diffraction technique. The 3,7-bis(4-(tert-butyl)phenyl)-3a,4,4a,7a,8,8a-hexahydro-4,8-methanobenzo[1,2-d:4,5-d’]diisoxazole
compound was optimized using Density Functional Theory (DFT/B3LYP) method with
6-311G(d,p) basis set in the ground state and the geometric parameters compared
with single-crystal X-ray diffraction technique. The compound crystallizes in
the monoclinic space group C2/c with a = 20.634(4) Å, b = 11.179(2) Å, c = 11.0690(17)
Å and Z = 4 unit cell parameters. Also,
the spectral results were examined with calculated vibrational frequencies, 1H-NMR, 13C-NMR
chemical shift values and absorption wavelengths, theoretically. The energetic
behaviour of the compound in different solvent media was examined with
TD-DFT/B3LYP method and 6-311G(d,p) basis set using the Conductor Polarizable
Continuum Model (CPCM). The frontier molecular orbitals (FMOs), molecular
electrostatic potential (MEP) and electronic structure parameters (dipole
moment, electronegativity, chemical hardness-softness, ionization potential,
electron affinity, etc.) were examined to get information about the chemical
stability of the structure