The spectroscopic (FTIR, FT-Raman, and NMR) analysis, first-order hyperpolarizability, magnetic susceptibility and HOMO–LUMO analysis of 3-(4-Methylphenyl)-2-phenyl-5-(thiophene-2-ylmethylidene)-2, 5-dihydro-1,2,4-triazin-6(1H)-one

Authors

  • M. Murali  Department of Physics, CARE Group of Institutions, Tiruchirappalli, Tamil Nadu, India
  • Dr. V. Balachandran  Centre for Research, Department of Physics, A A Government Arts College, Musiri, Tiruchirapalli, Tamil Nadu, India
  • Dr. B. Narayana  Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Konaje, Karnataka, India

Keywords:

FT-IR, FT-Raman, NBO, Mulliken, Fukui Function, NMR, Magnetic Susceptibility

Abstract

A novel molecule, thiophene derivative 3-(4-Methylphenyl)-2-phenyl-5-(thiophen-2-ylmethylidene)-2,5-dihydro-1,2,4-triazin-6(1H)-one has conveniently synthesized and characterized through FT-IR, FT-Raman, NMR spectroscopic studies. Optimized geometrical parameters, like bond lengths and bond angles, and vibrational frequencies have performed with DFT/B3LYP method using 6-31G and 6-311G basis sets using the Gaussian 09W program package. The calculated harmonic vibrational frequencies have been compared with experimental FT-IR and FT- Raman spectra. The observed and calculated frequencies are found to be in good agreement. In addition, Mulliken atomic charges, local reactivity descriptors such as local softness (sk), Fukui function (fk), global electrophilicity and nucleophilicity of the title compound were calculated and discussed. The stability and charge delocalization of the molecule were studied by Natural Bond Orbital (NBO) analysis. The overlapping of atomic orbital along with their predicted energy was explained on the basis of HOMO-LUMO energy gap calculations. Molecular Electrostatic Potential (MEP) map has been studied for predicting the reactive sites. Magnetic susceptibility has been determined for various range of temperature. 1H and 13C Nuclear Magnetic Resonance (NMR) isotropic chemical shifts are evaluated experimentally.

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International Journal of Scientific Research in Science, Engineering and Technology

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2018-04-30

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M. Murali, Dr. V. Balachandran, Dr. B. Narayana, " The spectroscopic (FTIR, FT-Raman, and NMR) analysis, first-order hyperpolarizability, magnetic susceptibility and HOMO–LUMO analysis of 3-(4-Methylphenyl)-2-phenyl-5-(thiophene-2-ylmethylidene)-2, 5-dihydro-1,2,4-triazin-6(1H)-one , International Journal of Scientific Research in Science, Engineering and Technology(IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 4, Issue 4, pp.1191-1214, March-April-2018.