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

• Autorzy: Radhakrishnan Anbarasan , Muppudathi Anna Lakshmi , Jeyaperumal Kalyana Sundar

Identyfikatory

DOI

10.2478/msp-2020-0061

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

glycine; molecular interactions; semiorganic crystal; Hirshfeld surface analysis; first order hyperpolarizability

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2020
• Tom: Vol. 38, No. 4
• Strony: 545--552
• Opis fizyczny: Bibliogr. 27 poz., rys., tab.

Twórcy

autor

Radhakrishnan Anbarasan

• Materials Science Laboratory, Department of Physics, Periyar University, Salem, Tamil Nadu-636011, India

autor

Muppudathi Anna Lakshmi

• Department of Physics, ERK College of Arts and Science, Dharmapuri, Tamil Nadu-636905, India

autor

Jeyaperumal Kalyana Sundar

• Materials Science Laboratory, Department of Physics, Periyar University, Salem, Tamil Nadu-636011, India

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2021).