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 (1) , Vania T Freitas (1) , Patrick Hermet (2) , Ana M Cojocariu (2) , Xavier Cattoen (3) , Hubert Wadepohl (4) , David Maurin (1) , Cheuk Hin Tse (1) , John R Bartlett (5) , Rute a S Ferreira (6) , Luis D Carlos (6) , Michel Wong Chi Man (2) , Jean-Louis Bantignies (1)

1 L2C - Laboratoire Charles Coulomb
2 ICGM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier
3 NEEL - OPTIMA - Optique et Matériaux
4 Anorganisch-Chemisches Institut der Universität Heidelberg
5 USC - University of the Sunshine Coast
6 Universidade de Aveiro

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.

Domaines: Matériaux

Rozenn Le Parc, Vania T 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⟩