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

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

Open Access
|Apr 2021

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.

DOI: https://doi.org/10.2478/msp-2020-0061 | Journal eISSN: 2083-134X | Journal ISSN: 2083-1331
Language: English
Page range: 545 - 552
Submitted on: Mar 9, 2018
Accepted on: Apr 23, 2019
Published on: Apr 13, 2021
Published by: Wroclaw University of Science and Technology
In partnership with: Paradigm Publishing Services
Publication frequency: 4 issues per year

© 2021 Anbarasan Radhakrishnan, Anna Lakshmi Muppudathi, Kalyana Sundar Jeyaperumal, published by Wroclaw University of Science and Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.