Journal
CHEMICAL PHYSICS LETTERS
Volume 551, Issue -, Pages 86-91Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.09.032
Keywords
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Funding
- Portuguese Foundation for Science and Technology, FCT [PEst-OE/QUI/UI0612/2011, FCT_PTDC/CTMNAN/112168/2009]
- FCT [SFRH/BPD/32103/2006, BI/UI89/5377/2011]
- Fundação para a Ciência e a Tecnologia [SFRH/BPD/32103/2006] Funding Source: FCT
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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 alpha-pyrone and coumarin related systems. The presence of extra components in the vC=O band profile can only be understood by both Fermi resonance and monomer/dimer equilibrium phenomena, the latter established by C-H center dot center dot center dot O hydrogen bond with Delta H degrees value of -8.4 +/- 0.9 kJmol(-1). The analysis of the vC-H region indicates that both the methylene and aromatic C-H groups have a significant contribution to the formation of C-H center dot center dot center dot O bonded dimers in liquid dihydrocoumarin. (C) 2012 Elsevier B.V. All rights reserved.
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