Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2019

Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N,N'-disubstituted urea and thiourea groups: a combined experimental and theoretical Investigation

Rozenn Le Parc
Vânia Freitas
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Xavier Cattoen
David Maurin

Résumé

The variety of H bond (HB) interactions is a source of inspiration for bottom-up molecular engineering through self-aggregation. Non-conventional intermolecular HBs between N,N0disubstituted urea and thiourea are studied in detail by vibrational spectroscopies and ab initio calculations. Raman and IR mode assignments are given. We show that it is possible to study selectively the different intermolecular bifurcated intra-and inter-dimer HBs with the two types of HB acceptors. Through the ab initio calculation, the thioamide I mode, a specific marker of N-H … S=C HB interactions, is unambiguously identified.

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hal-03101986 , version 1 (07-01-2021)

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Rozenn Le Parc, Vânia Freitas, Patrick Hermet, Ana M Cojocariu, Xavier Cattoen, et al.. Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N,N'-disubstituted urea and thiourea groups: a combined experimental and theoretical Investigation. Physical Chemistry Chemical Physics, 2019, 21 (6), pp.3310-3317. ⟨10.1039/c8cp06625f⟩. ⟨hal-03101986⟩
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