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Growth, spectral, density functional theory (DFT) and Hirshfeld surface analysis on 4-aminopyridinium adipate monohydrate nonlinear optical single crystal

Vasanthakumari R., Nirmala W., Santhakumari R., Meenakshi R., Sinthiya A.

Materials Science Poland

2018

Vol. 36, No. 2

177--184

4-aminopyridinium adipate monohydrate (4APA) was grown by slow evaporation solution growth technique. The functional groups in the grown crystal were identified from FT-IR spectral evaluation. The optical properties together with transmittance of the grown crystal were obtained from UV-Vis spectroscopic study. The mechanical and thermal properties of the grown crystal were studied using Vickers microhardness and TGA/DTA analyses, respectively. Microhardness test revealed that 4-aminopyridinium adipate monohydrate crystal is a soft category material. The density functional method (DFT) was performed using B3LYP with the 6-311G (d,p) basis set. The electronic charge distribution, reactivity of the molecules and the molecular electrostatic potential (MEP) of the grown crystal were analyzed using the B3LYP method. The intermolecular interactions that exist in the crystal structure of the 4APA have also been investigated by Hirshfeld surface analysis. The nonlinear optical properties of the 4APA crystal were confirmed by Kurtz-Perry technique.