Abstract :
Single crystals of 4-nitroaniline (C6H6N2O2) have been developed by using slow evaporation solution
technique. The lattice parameters of the 4NA crystal are confirmed by analysing the single crystal XRD data.
Quantum chemical calculations have been performed in B3LYP/6-31+ G (d, p) method. Presence of functional
groups and their vibrational characteristics were studied from the vibrational spectrum. Optical absorption
behaviour of the 4NA crystal was examined and value of the energy gap is also estimated. Computational studies
show that the 4NA molecule possesses non-zero first order hyper polarizability. Kurtz and Perry (1968), powder
technique was used to confirm the SHG efficiency of crystal. Molecular orbital analysis reveals the charge transfer
nature of the 4NA compound.
Keyword :
4-nitroaniline, Vibrational analysis, NMR, NBO analysis, NLO, HOMO- LUMO energy