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Hydantoins and Mercaptoimidazoles: Vibrational Spectroscopy as a Probe of Structure and Reactivity in Different Environments, from the Isolated Molecule to Polymorphs

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Molecular Spectroscopy—Experiment and Theory

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 26))

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Abstract

In this chapter, we highlight the power of vibrational spectroscopy as central technique to investigate the structure and reactivity of two relevant families of nitrogen-containing heterocyclic molecules: hydantoins and mercaptoimidazoles . Infrared spectroscopy is used in connection with the matrix isolation technique to investigate the structures of the isolated molecules and their photochemistry , while both infrared and Raman spectroscopies , supplemented by thermodynamics, microscopy, and diffraction techniques, are used to investigate neat condensed phases of the compounds and transitions between these phases. The experimental studies are supported by extensive computational studies, which include several approaches for detailed analysis of the electron density.

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Acknowledgements

This investigation has been performed within the Project PTDC/QEQ-QFI/3284/2014–POCI-01-0145-FEDER-016617, funded by the Portuguese “Fundação para a Ciência e a Tecnologia” (FCT) and FEDER/COMPETE 2020-EU. The Coimbra Chemistry Centre (CQC) is supported by FCT, through the project UI0313/QUI/2013, also cofunded by FEDER/COMPETE 2020-EU. E.M.B. and B.A.N. thank FCT for the grant CCMAR/BI/0013/2017, within Project PTDC/MAR-BIO/4132/2014, and the Ph.D. grant SFRH/BD/129852/2017, respectively. R.F. and G.O.I. acknowledge the financial support through the project MATIS–Materiais e Tecnologias Industriais Sustentáveis (FCT and CENTRO-01-0145-FEDER-000014).

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Authors and Affiliations

  1. CQC, Department of Chemistry, University of Coimbra, 3004-535, Coimbra, Portugal

    Rui Fausto, Gulce O. Ildiz, Elisa M. Brás & Bernardo A. Nogueira

  2. Department of Physics, Faculty of Sciences and Letters, Istanbul Kultur University, Ataköy Campus, Bakirköy, 34156, Istanbul, Turkey

    Gulce O. Ildiz

Authors
  1. Rui Fausto
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  2. Gulce O. Ildiz
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  3. Elisa M. Brás
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  4. Bernardo A. Nogueira
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Correspondence to Rui Fausto .

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Editors and Affiliations

  1. Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Kraków, Poland

    Andrzej Koleżyński

  2. Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Kraków, Poland

    Magdalena Król

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Fausto, R., Ildiz, G.O., Brás, E.M., Nogueira, B.A. (2019). Hydantoins and Mercaptoimidazoles: Vibrational Spectroscopy as a Probe of Structure and Reactivity in Different Environments, from the Isolated Molecule to Polymorphs. In: Koleżyński, A., Król, M. (eds) Molecular Spectroscopy—Experiment and Theory. Challenges and Advances in Computational Chemistry and Physics, vol 26. Springer, Cham. https://doi.org/10.1007/978-3-030-01355-4_7

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