Polymorphism in 1-methylhydantoin: investigation by periodic DFT calculations and characterization of the third polymorph

Author:

Nogueira Bernardo A.12345ORCID,Milani Alberto678910ORCID,O. Ildiz Gulce12345ORCID,Paixão José A.11123135ORCID,Castiglioni Chiara678910ORCID,Fausto Rui12345ORCID

Affiliation:

1. CQC

2. Department of Chemistry

3. University of Coimbra

4. P-3004-535 Coimbra

5. Portugal

6. CMIC

7. Dipartimento di Chimica

8. Materiali e Ingegneria Chimica “G. Natta”

9. Politecnico di Milano

10. Milano

11. CFisUC

12. Department of Physics

13. Coimbra

Abstract

In previous studies, two different polymorphs of 1-methylhydantoin were identified (forms I and II) and characterized using infrared and Raman spectroscopies, and X-ray diffraction. In this work, a new polymorph of the compound (III) is described.

Funder

Fundação para a Ciência e a Tecnologia

European Regional Development Fund

Programa Operacional Temático Factores de Competitividade

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Reference44 articles.

1. J. Bernstein , Polymorphism in Molecular Crystals , Oxford University Press , 2010

2. Polymorphism − A Perspective

3. R. Fausto , G. O.Ildiz , E. M.Brás and B. A.Nogueira , Hydantoins and Mercaptoimidazoles: Vibrational Spectroscopy as a Probe of Structure and Reactivity in Different Environments, from the Isolated Molecule to Polymorphs, in Challenges and Advances in Computational Chemistry and Physics , ed. J. Leszczynski , Springer Nature , 2019 , vol. 26 , p. 199

4. FTIR spectroscopic and quantum chemical studies on hydantoin

5. Matrix Isolation Infrared Spectra and Photochemistry of Hydantoin

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