resumo
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.
palavras-chave
TOTAL-ENERGY CALCULATIONS; BRIDGED SILSESQUIOXANES; SPECTRA; DERIVATIVES; ABSORPTION; EFFICIENCY; SOLIDS
categoria
Chemistry; Physics
autores
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
nossos autores
Luís António Ferreira Martins Dias Carlos
Professor Catedrático
Maria Rute de Amorim e Sá Ferreira André
Vice-Diretoragradecimentos
This work has been supported by Franco-Portuguese bilateral programs: PCP Pessoa, LUSO, and PICS from CNRS. We thank The IRRAMAN platform of the University of Montpellier for providing access to the IR and Raman apparatus. This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, POCI-01-0145-FEDER-007679 (FCT Ref. UID/CTM/50011/2019), financed by FCT/MEC and the Franco-Portuguese bilateral programs: PCP Pessoa, LUSO, and PICS from CNRS. VTF acknowledges FCT for the SFRH/BD/87403/2012 grant and Campus France for the 812632A Eiffel grant.