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

<p>Good-quality semiorganic single crystals of bis(glycine) strontium dichloride trihydrate (GSC) were grown by slow evaporation technique. The lattice parameters of the grown crystal were verified through single crystal X-ray diffraction. Besides, the crystallinity of the material was analyzed with powder X-ray diffraction. The fingerprint of functional groups of this material was analyzed by FT-IR technique. The UV transparency cutoff wavelength of GSC was found to be 240 nm and the crystal exhibited 80 % transmission in the entire visible region. All intermolecular and intramolecular interactions of the grown crystal were interpreted by Hirshfeld surface analysis, and the strength of the interactions was graphically illustrated by fingerprint graphs. The intramolecular charge transfers of the crystal were assessed through frontier molecular orbital analysis.</p>
</abstract>

Good-quality semiorganic single crystals of bis(glycine) strontium dichloride trihydrate (GSC) were grown by slow evaporation technique. The lattice parameters of the grown crystal were verified through single crystal X-ray diffraction. Besides, the crystallinity of the material was analyzed with powder X-ray diffraction. The fingerprint of functional groups of this material was analyzed by FT-IR technique. The UV transparency cutoff wavelength of GSC was found to be 240 nm and the crystal exhibited 80 % transmission in the entire visible region. All intermolecular and intramolecular interactions of the grown crystal were interpreted by Hirshfeld surface analysis, and the strength of the interactions was graphically illustrated by fingerprint graphs. The intramolecular charge transfers of the crystal were assessed through frontier molecular orbital analysis.

Experimental and computational investigation with Hirshfeld surface analysis of bis(glycine) strontium dichloride trihydrate

Materials Science-Poland

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

Good-quality semiorganic single crystals of bis(glycine) strontium dichloride trihydrate (GSC) were grown by slow evaporation technique. The lattice parameters...

Experimental and computational investigation with Hirshfeld surface analysis of bis(glycine) strontium dichloride trihydrate

Publicado en línea: 13 abr 2021

Páginas: 545 - 552

Recibido: 09 mar 2018

Aceptado: 23 abr 2019

DOI: https://doi.org/10.2478/msp-2020-0061

Palabras clave
glycine, molecular interactions, semiorganic crystal, Hirshfeld surface analysis, first order hyperpolarizability

© 2020 Anbarasan Radhakrishnan et al., published by Sciendo

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

Experimental and computational investigation with Hirshfeld surface analysis of bis(glycine) strontium dichloride trihydrate

Publicado en línea: 13 abr 2021

Páginas: 545 - 552

Recibido: 09 mar 2018

Aceptado: 23 abr 2019

DOI: https://doi.org/10.2478/msp-2020-0061

Palabras claveglycine, molecular interactions, semiorganic crystal, Hirshfeld surface analysis, first order hyperpolarizability

© 2020 Anbarasan Radhakrishnan et al., published by Sciendo

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

Palabras clave
glycine, molecular interactions, semiorganic crystal, Hirshfeld surface analysis, first order hyperpolarizability