Crystal structure, Raman spectroscopy study and quantum chemical DFT calculations of N-phenyl -3-para nitro phenyl isoxazolidine-5-carbonitrile

Abstract

N-phenyl-3-para nitro phenyl isoxazolidine-5-carbonitrile compound (C16H13N3O3) has been synthesized and characterized by single-crystal X-ray diffraction at 293 K. The title compound crystallized in the orthorhombic system (Pbca space group) with Z = 8 and the following unit cell dimensions: a = 12.9970 (9) Å, b = 7.3090 (9) Å, c = 29.658 (2) Å. Raman spectroscopy has been investigated at room temperature. Raman spectra have been measured at 647.5 nm excited laser lines in the frequency range 125–4000 cm−1. The Raman spectrum is characterized by a series of bands in the 150–3500 cm−1 spectral range. The structure of the this compound was optimized by density functional theory (DFT) using B3LYP method and shows that the calculated values obtained by B3LYP/6-31G(d,p) basis are in much better agreement with the experimental data than those obtained by B3LYP/6- 31G(d). The vibrational frequencies were evaluated using density functional theory (DFT) with the standard B3LYP/6-31G(d,p) basis. The Molecular Frontiers Orbitals (FMOS) calculation is carried out to determine the charge transfer within the molecule.