In the last few decades optical imaging techniques based on nonlinear optical properties have been of interest for biosensing applications. This work focuses on two isostructural and isomorphous sugar-derived metal-organic frameworks (MOFs) with second-harmonic generation (SHG) properties, in order to investigate their possible application as biosensors in view of their high biocompatibility. Combining 2-deoxy-d-galactose with the metal halogenides CaX2 (X = Br, I), two new isomorphous MOFs of formula [Ca(C6H12O5)2]X2 were obtained and characterized through single-crystal X-ray diffraction. The first-order static hyperpolarizability and second-order susceptibility were estimated by in vacuo and in-crystal density functional theory calculations, and compared with the experimental SHG response of powdered samples. The parameters influencing the SHG response of these compounds were investigated by comparison with similar previously analysed MOFs, to understand how to design more efficient materials to be used as nanoprobes by exploiting crystal engineering techniques.

Crystal structure or chemical composition of salt-sugar-based metal-organic frameworks : What are the nonlinear optical properties due to? / D. Marabello, P. Antoniotti, P. Benzi, F. Beccari, C. Canepa, E. Cariati, A. Cioci, L. Lo Presti. - In: ACTA CRYSTALLOGRAPHICA. SECTION B, STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS. - ISSN 2052-5192. - 77:4(2021), pp. 506-514. [10.1107/S2052520621004637]

Crystal structure or chemical composition of salt-sugar-based metal-organic frameworks : What are the nonlinear optical properties due to?

E. Cariati
Investigation
;
L. Lo Presti
Ultimo
Investigation
2021

Abstract

In the last few decades optical imaging techniques based on nonlinear optical properties have been of interest for biosensing applications. This work focuses on two isostructural and isomorphous sugar-derived metal-organic frameworks (MOFs) with second-harmonic generation (SHG) properties, in order to investigate their possible application as biosensors in view of their high biocompatibility. Combining 2-deoxy-d-galactose with the metal halogenides CaX2 (X = Br, I), two new isomorphous MOFs of formula [Ca(C6H12O5)2]X2 were obtained and characterized through single-crystal X-ray diffraction. The first-order static hyperpolarizability and second-order susceptibility were estimated by in vacuo and in-crystal density functional theory calculations, and compared with the experimental SHG response of powdered samples. The parameters influencing the SHG response of these compounds were investigated by comparison with similar previously analysed MOFs, to understand how to design more efficient materials to be used as nanoprobes by exploiting crystal engineering techniques.
ab initio calculations; isomorphous compounds; metal-organic frameworks; nonlinear optical properties; second-harmonic generation efficiency; structure-property relationships
Settore CHIM/02 - Chimica Fisica
Settore CHIM/03 - Chimica Generale e Inorganica
Article (author)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/869391
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