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

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...

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Bibliographic Details
Published inJournal of molecular structure Vol. 1146; pp. 797 - 807
Main Authors Arun Sasi, B.S., Jebin, R.P., Suthan, T., James, C.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.10.2017
Subjects
DFT
ELF
NBO
QTAIM
Vibrational analysis
NBO
DFT
Vibrational analysis
ELF
QTAIM
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Summary: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. [Display omitted] •DMBDNA have been grown by slow evaporation technique.•NLO properties and NBO analysis were investigated.•The effect of molecular association through hydrogen bonding was discussed.•Topological parameters explore the evidence of delocalization.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2017.06.060