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

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...

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Published inPhysical chemistry chemical physics : PCCP Vol. 21; no. 6; pp. 3310 - 3317
Main Authors Le Parc, Rozenn, Freitas, Vania T, Hermet, Patrick, Cojocariu, Ana M, Cattoën, Xavier, Wadepohl, Hubert, Maurin, David, Tse, Cheuk Hin, Bartlett, John R, Ferreira, Rute A S, Carlos, Luis D, Wong Chi Man, Michel, Bantignies, Jean-Louis
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 06.02.2019
Subjects
Bifurcations
Chemical Sciences
Dimers
Hydrogen bonding
Hydrogen bonds
Infrared spectra
Material chemistry
Mathematical analysis
Raman spectroscopy
Spectrum analysis
Tables
Thioureas
Ureas
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Summary: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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ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp06625f