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Exploring C–H···O hydrogen bonds in dihydrocoumarin from combined vibrational spectroscopy and DFT calculations
- Source :
- Chemical Physics Letters. 551:86-91
- Publication Year :
- 2012
- Publisher :
- Elsevier BV, 2012.
-
Abstract
- 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.
Details
- ISSN :
- 00092614
- Volume :
- 551
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........08205aab73d684a48c266978cc6fc9af