DFT calculations have been performed on the NLO crystal 2-Methyl-4-Nitroaniline (2M4nA).
Theoretical Calculation such as Optimized geometry, NBO, charge and Hyperpolarizabilities were calculated.
The IR and Raman spectra of the compound were analyzed.
The NLO activity of the crystal was confirmed by SHG analysis.
HOMO and LUMO analysis were also performed by DFT approach.