Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) profiling and theoretical calculations of (2E)-2[3-(1H-imidazol-1-yl)-1-phenylpropylidene]hydrazine carboxamide: An anticonvulsant agent

Journal Article

Attia, N.G. Haress, M. Govindarajan, R.I. Al-Wabli, M.S. Almutairi, M.A. Al-Alshaikh, A.A. AlSaadi, M.I. . 2016

• نوع عمل المنشور: Research Group Project No. PRG-1436-23
• المجلة \ الصحيفة: Journal of Molecular Structure (Elsevier, U.K.)
• رقم الإصدار السنوي: 1118
• الصفحات: 219-232

مستخلص المنشور

Vibrational characteristics of the anticonvulsant agent, (2E)-2-[3-(1H-imidazol-1-yl)-1-
phenylpropylidene]hydrazinecarboxamide ((2E)-IPHC) have been investigated. The computational data
are obtained by adopting ab initio Hartree-Fock (HF) and DFT/B3LYP/6-31 þ G(d,p) methods. The most
stable conformer is identified by a potential energy scan. The optimized geometrical parameters indicated
that the overall symmetry of the most stable conformer is CS. Atoms in molecules (AIM) analysis is
contained out and the chemical bondings between the atoms are as characterized. Mulliken atomic
charges and simulated thermo-molecular (heat capacity and enthalpy) characteristics of the (2E)-IPHC
molecule also have been analyzed. The magnitude of the molecular electrostatic potential (MEP) of
oxygen, hydrogen, and nitrogen atoms as well as phenyl and imidazole rings in the title molecule were
investigated along with their contribution to the biological activity. The energy gap between HOMO and
LUMO orbitals has been found to be 5.1334 eV in the gaseous phase. Excitation energies, oscillator
strength and wavelengths were computed by the time-dependent density function theory (TD-DFT)
approach. Predicted wavenumbers have been assigned and they are consistent with the experimental
values. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the (2E)-IPHC molecule
were computed by the gauge independent atomic orbital (GIAO) method and were compared with the
experimental results.