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
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journal analysis (jcr 2019):
journal impact factor 3.43
5 year journal impact factor 3.735
category normalized journal impact factor percentile 69.267
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