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Experimental and first-principles IR characterization of quercetin adsorbed on a silica surface

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Abstract

A combined experimental–theoretical study of quercetin adsorbed on a silica surface has been carried out in order to investigate the specific nature of their interaction. By means of an accurate hybrid functional PBE-D* approach, inclusive of dispersion interactions through the empirical D* Grimme’s term, the energetics of various configurations has been evaluated. IR spectra of the most probable ones, determined on the basis of thermodynamics considerations, have been simulated and compared to ad hoc measured spectra. A detailed classification of the peaks is proposed which sheds light onto some cloudy parts of the experimental IR spectra assignments. The most notable feature of our results is the extended and enhanced hydrogen-bonds network which is formed throughout the surface-molecule aggregate, thanks to the molecule acting as a bridge among the hydrogen bonds already present on the pristine silica surface.

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Acknowledgments

The Authors are very grateful to Prof. Piero Ugliengo for his wisdom and direction and to Massimo Delle Piane for his help. Compagnia di San Paolo and University of Turin are gratefully acknowledged for funding Project ORTO-114 XNH through Bando per il finanziamento di progetti di ricerca di Ateneo (2011). Authors also acknowledge the CINECA Award N. HP10 BBQD 87-2014 for the availability of high-performance computing resources and support.

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Authors and Affiliations

  1. Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università degli Studi di Torino, via P. Giuria 7, 10125, Turin, Italy

    M. Halo, A. M. Ferrari, G. Berlier & S. Casassa

  2. Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, Viale Teresa Michel 11, 15100, Alessandria, Italy

    I. Miletto

Authors
  1. M. Halo
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  2. A. M. Ferrari
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  3. G. Berlier
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  4. I. Miletto
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  5. S. Casassa
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Correspondence to S. Casassa.

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Published as part of the special collection of articles “CHITEL 2015 - Torino - Italy”.

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Halo, M., Ferrari, A.M., Berlier, G. et al. Experimental and first-principles IR characterization of quercetin adsorbed on a silica surface. Theor Chem Acc 135, 123 (2016). https://doi.org/10.1007/s00214-016-1854-4

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