Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff- Base Molecule: A Theoretical Investigation

Molecular geometry, vibrational frequencies and electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness) of the Schiff-bases compound C16H16BrNO3 were investigated using DFT(B3LYP) method. Besides, the conformational analysis was made with respect to selected degrees of torsional freedom τ(C3C2C1N1) torsional. Molecular electrostatic potential, frontier molecular orbital energies and non linear optic analysis of molecule have been performed by using Gaussian 09W program. The non linear optic analysis indicates that this molecule can be evaluated as an attractive object for nonlinear optical material studies.

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