<abstract xmlns="http://www.w3.org/1999/xhtml"><p> 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.</p></abstract>

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.

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

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

4-aminopyridinium adipate monohydrate (4APA) was grown by slow evaporation solution growth technique. The functional groups in the grown crystal were...

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

Publié en ligne: 25 juin 2018

Pages: 177 - 184

Reçu: 01 avr. 2017

Accepté: 24 janv. 2018

DOI: https://doi.org/10.1515/msp-2018-0010

Mots clés
crystal growth, growth from solution, Hirshfeld, DFT, organic material, nonlinear optical material

© 2018 R. Vasanthakumar et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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

Publié en ligne: 25 juin 2018

Pages: 177 - 184

Reçu: 01 avr. 2017

Accepté: 24 janv. 2018

DOI: https://doi.org/10.1515/msp-2018-0010

Mots cléscrystal growth, growth from solution, Hirshfeld, DFT, organic material, nonlinear optical material

© 2018 R. Vasanthakumar et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Mots clés
crystal growth, growth from solution, Hirshfeld, DFT, organic material, nonlinear optical material