Chapter 7
Hydantoins and Mercaptoimidazoles:
Vibrational Spectroscopy as a Probe
of Structure and Reactivity in Different
Environments, from the Isolated
Molecule to Polymorphs
Rui Fausto, Gulce O. Ildiz, Elisa M. Brás and Bernardo A. Nogueira
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.
7.1 Introduction
Vibrational spectroscopy has long been recognized as a powerful technique for
investigation of structure and reactivity of chemical systems in different conditions.
The technological progresses achieved in the last decades in instrumentation,
together with the development of new, powerful variants of the fundamental
vibrational spectroscopy methods and sampling techniques, allowed the modern
vibrational spectroscopies to reach an unprecedented level of sophistication.
Moreover, the availability of fast computers and efficient software for data collection and analysis, as well as for prediction of vibrational spectra, has also
R. Fausto (&) Á G. O. Ildiz Á E. M. Brás Á B. A. Nogueira
CQC, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal
e-mail: rfausto@ci.uc.pt
G. O. Ildiz
Department of Physics, Faculty of Sciences and Letters, Istanbul Kultur University,
Ataköy Campus, Bakirköy, 34156 Istanbul, Turkey
© Springer Nature Switzerland AG 2019
A. Koleżyński and M. Król (eds.), Molecular Spectroscopy—Experiment
and Theory, Challenges and Advances in Computational Chemistry
and Physics 26, https://doi.org/10.1007/978-3-030-01355-4_7
199
Hydantoins and Mercaptoimidazoles:
Vibrational Spectroscopy as a Probe
of Structure and Reactivity in Different
Environments, from the Isolated
Molecule to Polymorphs
Rui Fausto, Gulce O. Ildiz, Elisa M. Brás and Bernardo A. Nogueira
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.
7.1 Introduction
Vibrational spectroscopy has long been recognized as a powerful technique for
investigation of structure and reactivity of chemical systems in different conditions.
The technological progresses achieved in the last decades in instrumentation,
together with the development of new, powerful variants of the fundamental
vibrational spectroscopy methods and sampling techniques, allowed the modern
vibrational spectroscopies to reach an unprecedented level of sophistication.
Moreover, the availability of fast computers and efficient software for data collection and analysis, as well as for prediction of vibrational spectra, has also
R. Fausto (&) Á G. O. Ildiz Á E. M. Brás Á B. A. Nogueira
CQC, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal
e-mail: rfausto@ci.uc.pt
G. O. Ildiz
Department of Physics, Faculty of Sciences and Letters, Istanbul Kultur University,
Ataköy Campus, Bakirköy, 34156 Istanbul, Turkey
© Springer Nature Switzerland AG 2019
A. Koleżyński and M. Król (eds.), Molecular Spectroscopy—Experiment
and Theory, Challenges and Advances in Computational Chemistry
and Physics 26, https://doi.org/10.1007/978-3-030-01355-4_7
199