Open AccessInfrared and Raman spectroscopy of non-conventional hydrogen bonding betweenN,N′-disubstituted urea and thiourea groups: a combined experimental and theoretical investigation
Author(s) -
Rozenn Le Parc,
Vânia T. Freitas,
P. Hermet,
Ana M. Cojocariu,
Xavier Cattoën,
Hubert Wadepohl,
D. Maurin,
Cheuk Hin Tse,
John R. Bartlett,
Rute A. S. Ferreira,
Luís D. Carlos,
Michel Wong Chi Man,
JeanLouis Bantignies
Publication year - 2019
Publication title -
physical chemistry chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.053
H-Index - 239
eISSN - 1463-9084
pISSN - 1463-9076
DOI - 10.1039/c8cp06625f
Subject(s) - thiourea , intermolecular force , hydrogen bond , raman spectroscopy , chemistry , infrared spectroscopy , urea , acceptor , infrared , spectroscopy , photochemistry , molecule , organic chemistry , optics , physics , quantum mechanics , condensed matter physics
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,N'-disubstituted 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-HS[double bond, length as m-dash]C HB interactions, is unambiguously identified.
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