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FT-Raman, FT-IR spectral and DFT studies on (E)-1-4-nitrobenzylidenethiocarbonohydrazide. 2012

V Thanikachalam, and V Periyanayagasamy, and J Jayabharathi, and G Manikandan, and H Saleem, and S Subashchandrabose, and Y Erdogdu
Department of Chemistry, Annamalai University, Annamalainagar 608 002, India. pvta1998@yahoo.co.in

Quantum mechanical calculation of optimized parameters, vibrational wavenumbers and energies of (E)-1-4-nitrobenzylidenethiocarbonohydrazide ((E)-1-4-NBTCH) was carried out using Hatree Fock (HF) with 6-31G(d,p), 6-311G(d,p) basis sets and density functional theory (DFT) with 6-31G(d,p) basis set. The optimized geometrical parameters obtained by HF and DFT are in better agreement with analogues single XRD data. The vibrational wavenumbers were calculated and the complete assignments were performed on the basis of total energy distribution (TED), calculated with scaled quantum mechanical (SQM) method. The electrical dipole moment (μ) and first hyperpolarizability (β(0)) values have been computed using ab initio and DFT quantum mechanical calculation. The calculated results (β(0)) show that the title molecule might have nonlinear optical (NLO) behaviour. The total energy, dipole moment and rotational constant are reported for the title molecule. The HOMO-LUMO energies were calculated and natural bonding orbital (NBO) analysis has also been carried out.

UI MeSH Term Description Entries
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D008968 Molecular Conformation The characteristic three-dimensional shape of a molecule. Molecular Configuration,3D Molecular Structure,Configuration, Molecular,Molecular Structure, Three Dimensional,Three Dimensional Molecular Structure,3D Molecular Structures,Configurations, Molecular,Conformation, Molecular,Conformations, Molecular,Molecular Configurations,Molecular Conformations,Molecular Structure, 3D,Molecular Structures, 3D,Structure, 3D Molecular,Structures, 3D Molecular
D009578 Nitrobenzenes BENZENE derivatives carrying nitro group substituents.
D011789 Quantum Theory The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E Quantum Theories,Theories, Quantum,Theory, Quantum
D006834 Hydrazines Substituted derivatives of hydrazine (formula H2N-NH2). Hydrazide
D013059 Spectrum Analysis, Raman Analysis of the intensity of Raman scattering of monochromatic light as a function of frequency of the scattered light. Raman Spectroscopy,Analysis, Raman Spectrum,Raman Optical Activity Spectroscopy,Raman Scattering,Raman Spectrum Analysis,Scattering, Raman,Spectroscopy, Raman
D017550 Spectroscopy, Fourier Transform Infrared A spectroscopic technique in which a range of wavelengths is presented simultaneously with an interferometer and the spectrum is mathematically derived from the pattern thus obtained. FTIR,Fourier Transform Infrared Spectroscopy,Spectroscopy, Infrared, Fourier Transform

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