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

Authors

  • Monirah Abdel-Rahman Al-Alshaikh King Saud University
  • S Muthu Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamil Nadu
  • Ebtehal S Al-Abdullah King Saud University
  • E Elamurugu Porchelvi Department of Physics, Kanchi Pallavan Engineering College, Kanchipram-631502, Tamil Nadu
  • Siham Lahsasni King Saud University
  • Ali Abdel-Rahman El-Emam King Saud University

DOI:

https://doi.org/10.20450/mjcce.2016.811

Keywords:

DFT, FT-IR spectra, FT-Raman spectra, Fukui function, N’-(arylmethylidene)-thiophene-2-carbohydrazide

Abstract

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.

Author Biographies

Monirah Abdel-Rahman Al-Alshaikh, King Saud University

Associate Professor, Department of Chemistry, College of Sciences, King Saud Uniiversity

S Muthu, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamil Nadu

Associate Professor, Department of Physics, College of engineering, Sriperumbudur, Tamil Nadu

Ebtehal S Al-Abdullah, King Saud University

Associate Professot, Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University

E Elamurugu Porchelvi, Department of Physics, Kanchi Pallavan Engineering College, Kanchipram-631502, Tamil Nadu

Associate Professor, Department of Physics, KanchiPallavan Engineering College, Kanchipram, Tamil Nadu

Siham Lahsasni, King Saud University

Associate Professor, Department of Chemistry, College of Sciences, King Saud Uniiversity

Ali Abdel-Rahman El-Emam, King Saud University

Professot, Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University

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Published

2016-04-18

How to Cite

Al-Alshaikh, M. A.-R., Muthu, S., Al-Abdullah, E. S., Porchelvi, E. E., Lahsasni, S., & El-Emam, A. A.-R. (2016). Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents. Macedonian Journal of Chemistry and Chemical Engineering, 35(1), 63–77. https://doi.org/10.20450/mjcce.2016.811

Issue

Vol. 35 No. 1 (2016)

Section

Spectroscopy

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