Volume : V, Issue : III, March - 2016

Vibrational spectroscopy (FT–IR, FT–Raman and UV) studies of E–[1–Methyl–2,6–diphenyl–3–(propan–2–yl)piperidin–4–ylidene]amino 3&nd

D. Sumathi, H . Saleem, V. Thanikachalam, N. Ramesh Babu, S . Bharanidharan

Abstract :

 The FT–IR and FT–Raman spectra of E–[1–Methyl–2,6–diphenyl–3–(propan–2–yl)piperidin–4–ylidene]amino 3–methylbenzoate] (AMB) were recorded in the region 4000–400 cm–1 and 3500–100 cm–1, respectively. The geometrical structure, harmonic viational frequency, IR intensity, Raman activity and bonding features of this compound was carried out by DFT method with 6–31G basis set. The electric dipole moment (µ) and the first–order hyperpolarizability (β0) values had been computed quantum mechanically. The calculated HOMO and LUMO energies showed that, the charge transfer occured within the molecule. The charge delocalization of this molecule had been analyzed using NBO analysis. The solvent effects had been calculated using TD–DFT in combination with the polarized continuum model and the results were in good agreement with experimental measurements. The other molecular properties like Mulliken population analysis, MEP and thermodynamic properties of the title compound had been calculated. Finally, the calculated results were applied to simulate FT–IR and FT–Raman spectra of the title compound which showed good agreement with observed spectra.

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Article: Download PDF   DOI : 10.36106/ijsr  

Cite This Article:

D. Sumathi, H . Saleem, V.Thanikachalam, N. Ramesh Babu, S . Bharanidharan Vibrational spectroscopy (FT�IR, FT�Raman and UV) studies of E�[1�Methyl�2,6�diphenyl�3�(propan�2�yl)piperidin�4�ylidene]amino 3&nd International Journal of Scientific Research, Vol : 5, Issue : 3 March 2016

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