Vibrational spectroscopy investigation and density functional theory calculations on (E)-N'-(4-methoxybenzylidene) benzohydrazide.
The FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N'-(4-methoxybenzylidene) benzohydrazide (MBBH) have been recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrational assignments were performed on the basis of TED of the vibrational modes, calculated with the help of SQM method. NBO analysis has been carried out to explore the hyperconjugative interactions and their second order stabilization energy within the molecule. The molecular orbitals (MO's) and its energy gap were studied. The first order hyperpolarizability (β0) and related properties (β, α0, Δα) of MBBH are also calculated. All theoretical calculations were performed on the basis of B3LYP/6-311++G(d,p) level of theory.
Dept. of Physics, Annamalai University, Annamalainagar 608002, Tamil Nadu, India.
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Saleem
Centre for Research and Development, PRIST University, Thanjavur 613403, India. Electronic address: sscbphysics@gmail.com.
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Subashchandrabose
Dept. of Physics, M.I.E.T. Engineering College, Trichy 620007, Tamil Nadu, India.
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Ramesh Babu
PG and Research Dept. of Chemistry, Jamal Mohamad College (Autonomous), Tirchy 620020, Tamil Nadu, India.
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Syed Ali Padusha
D001597:Benzylidene Compounds / Q000737:chemistry*; D005583:Fourier Analysis; D006834:Hydrazines / Q000737:chemistry*; D006835:Hydrazones / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013237:Stereoisomerism
D001597:Benzylidene Compounds; D006834:Hydrazines; D006835:Hydrazones; C000604663:N'-(4-methoxybenzylidene)benzohydrazide
FT-IR; FT-Raman; MBBH; NBO; TED