Infrared and Raman spectroscopy of non- conventional hydrogen bonding between N, N0-disubstituted urea and thiourea groups: a combined experimental and theoretical investigation

authors	Le Parc, R; Freitas, VT; Hermet, P; Cojocariu, AM; Cattoen, X; Wadepohl, H; Maurin, D; Tse, CH; Bartlett, JR; Ferreira, RAS; Carlos, LD; Man, MWC; Bantignies, JL
nationality	International
journal	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
keywords	TOTAL-ENERGY CALCULATIONS; BRIDGED SILSESQUIOXANES; SPECTRA; DERIVATIVES; ABSORPTION; EFFICIENCY; SOLIDS
abstract	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?C HB interactions, is unambiguously identified.
publisher	ROYAL SOC CHEMISTRY
issn	1463-9076
isbn	1463-9084
year published	2019
volume	21
issue	6
beginning page	3310
ending page	3317
digital object identifier (doi)	10.1039/c8cp06625f
web of science category	Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category	Chemistry; Physics
unique article identifier	WOS:000459584900047