Exploring C–H···O hydrogen bonds in dihydrocoumarin from combined vibrational spectroscopy and DFT calculations

Autor:	Pedro D. Vaz, Patrícia A. A. M. Vaz, Paulo J. A. Ribeiro-Claro, Mariela M. Nolasco
Rok vydání:	2012
Předmět:	chemistry.chemical_compound Monomer chemistry Computational chemistry Hydrogen bond Dimer General Physics and Astronomy Infrared spectroscopy Physical chemistry Fermi resonance Physical and Theoretical Chemistry Methylene Vibrational spectra
Zdroj:	Chemical Physics Letters. 551:86-91
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2012.09.032
Popis:	The complete vibrational spectra assignment of dihydrocoumarin is performed through a combined vibrational spectroscopy and DFT calculations approach. To provide effective information, vibrational analysis was also performed for α-pyrone and coumarin related systems. The presence of extra components in the νC O band profile can only be understood by both Fermi resonance and monomer/dimer equilibrium phenomena, the latter established by C–H···O hydrogen bond with Δ H ° value of −8.4 ± 0.9 kJ mol −1 . The analysis of the ν C–H region indicates that both the methylene and aromatic C–H groups have a significant contribution to the formation of C–H···O bonded dimers in liquid dihydrocoumarin.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::08205aab73d684a48c266978cc6fc9af https://doi.org/10.1016/j.cplett.2012.09.032 Zobrazit plný text záznamu Full Text from ScienceDirect