Synthesis Characterisation and Computational Investigation of 2-4-methylbenzylidene amino phenol
J. Environ. Nanotechnol., Volume 3, No 4 (2014) pp. 1-12
Abstract
In this work we report a theoretical study on molecular, electronic, vibrational, NMR, NBO, HOMO and LUMO analysis of 2-[(4'-Methylbenzylidene)amino]phenol .Also experimentally observed and theoretical IR data of the title compound are compared. The FT-IR spectra of the title compound are recorded in solid phase. The structural and vibrational spectroscopic analysis of the title compound was carried out by using density functional B3LYP method with the LanL2DZ basis set. The NMR spectroscopic analysis of the compound was carried out by using density functional B3LYP method with the 6-311+ G(d, p) basis set. The theoretical electronic absorption spectra have been calculated by using TD-DFT/ B3LYP method. Comparison of simulated vibrational spectra with the experimental spectra provides important information about the ability of computational method to describe the vibrational modes. The electronic dipole moment (μtot), molecular polarizability (α tot), anisotropy of polarizability (Δα) and the molecular first order hyper polarizability (β tot) of the title compound are also computed. The influence of the title compound on the inhibition of corrosion of the metal surfaces are studied by density functional theory at the B3LYP/ LanL2DZ level.
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