Molecular structure and computational study of novel NLO single crystal-Metanitroaniline

Quantum mechanical calculations of geometries, vibrational wavenumbers and energies of mNA were carried out by using Density functional theory (DFT) B3LYP method using 6-31G (d,p) basis set. The optimized geometrical parameters obtained by B3LYP method show good agreement with the experimental X-ray data. The best level of theory in order to reproduce the experimental wavenumbers is B3LYP method with the 6-31G (d,p) basis set.A detailed interpretation of the infrared spectra of mNA was also reported.

Author(s): S. Prathap, M. Victor Antony Raj and J. Madhavan

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