Vibrational, electronic absorption, thermal and mechanical analyses of organic nonlinear optical material guanidinium phthalate

The FTIR and UV spectroscopic analysis have been carried out on guanidinium phthalate (GUP) crystal, an organic nonlinear optical material. The spectra are interpreted with the aid of normal coordinate analysis following structure optimizations and force field calculations based on density functiona...

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Bibliographic Details
Published in:Journal of molecular structure 2017-02, Vol.1130, p.472-479
Main Authors: Devi, T. Uma, Prabha, A. Josephine, Meenakshi, R., Kalpana, G., Dilip, C. Surendra
Format: Article
Language:English
Subjects:
DFT
DTA
FT-IR
NLO
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Summary:The FTIR and UV spectroscopic analysis have been carried out on guanidinium phthalate (GUP) crystal, an organic nonlinear optical material. The spectra are interpreted with the aid of normal coordinate analysis following structure optimizations and force field calculations based on density functional theory (DFT). The thermogravimetric (TG) and differential thermal analysis (DTA) ensures the thermal stability of the compound. Vickers microhardness values reveals the mechanical strength of the crystal. •UV–Vis spectrum shows that the GUP crystal is optically transparent.•FTIR spectrum has also been recorded and analyzed.•The lowering of the HOMO-LUMO energy gap value has substantial influence on the intramolecular charge transfer and nonlinearity of the molecule.•The NBO analysis confirms the intramolecular charge transfer.•The TG analysis shows GUP is thermally stable up to 275 °C.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2016.10.071