Perspective on quantifying electron localization/delocalization, non-linear optical response and vibrational analysis of 4-(dimethylamino) benzaldehyde-2,4-dinitroaniline

摘要

An organic nonlinear optical material 4-(dimethylamino)benzaldehyde-2,4-dinitroaniline (DMBDNA) has been grown by slow evaporation technique. Vibrational spectral analysis has been carried out using FT Raman, FT-IR and UV-Vis spectroscopic techniques. The influence of intramolecular charge transfer within the molecule has been studied on the basis of NBO analysis. Vibrational frequencies have been calculated and scaled, which has been compared with the experimental FT-IR and FT Raman spectra. The effect of electronic localization and delocalization within the molecule is conceded on the basis of electron density partitioning paradigm. (C) 2017 Elsevier B.V. All rights reserved.