Structural spectroscopic characterization of N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents

Journal Article

El-Emam, M.A. Al-Alshaikh, S. Muthu, E.S. Al-Abdullah, E.E. Porchelvi, S. Lahsasni, A.A. . 2016

• نوع عمل المنشور: Research Group Project No. PRG-1436-23
• المجلة \ الصحيفة: Macedonian Journal of Chemistry and Chemical Engineering
• رقم العدد: 1
• رقم الإصدار السنوي: 35
• الصفحات: 63-77

مستخلص المنشور

In this study, vibrational spectral analysis of the title compound was carried out using FT-IR and
FT-Raman spectroscopy in the range of 500−4000 cm−1. The vibrational analysis was aided by an electronic
structure calculation based on the B3LYP/6-311++G(d,p) basis set. The molecular equilibrium geometries,
IR and Raman intensities and harmonic vibrational frequencies were computed. The assignments
were based on the experimental IR and Raman spectra, and a complete assignment of the observed
spectra was proposed. The complete vibrational assignments were performed based on the potential energy
distribution (PED). The thermodynamic properties of the title compound were calculated at different
temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H)
with temperatures. In addition, the first-order hyperpolarizability, NBO, HOMO and LUMO energies,
Fukui function and the molecular electrostatic potential were computed.