Exploring C-H center dot center dot center dot O hydrogen bonds in dihydrocoumarin from combined vibrational spectroscopy and DFT calculations

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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 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.

keywords

AB-INITIO CALCULATIONS; CRYSTAL-STRUCTURE; SPECTRA; DENSITY; FLAVONOIDS; BEHAVIOR; TANNINS; H...O; ACID; RNA

subject category

Chemistry; Physics

authors

Nolasco, MM; Vaz, PM; Vaz, PD; Ribeiro-Claro, PJA

our authors

foto Mariela Martins Nolasco

Mariela Martins Nolasco

Assistant Researcher
foto Patrícia Vaz

Patrícia Vaz

PhD Student
foto Paulo Ribeiro-Claro

Paulo Ribeiro-Claro

Associate Professor with Aggregation
no photo

Pedro Miguel Duarte Vaz

Collaborator

Groups

G6 - Virtual Materials and Artificial Intelligence

acknowledgements

The authors thank to the Portuguese Foundation for Science and Technology, FCT, for the financial support (PEst-OE/QUI/UI0612/2011, FCT_PTDC/CTMNAN/112168/2009). MN (SFRH/BPD/32103/2006) and PMV (BI/UI89/5377/2011) also acknowledge FCT for a research grant.

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Publication Details

type
Journal Article
year
2012
journal
CHEMICAL PHYSICS LETTERS
volume
551
publisher
ELSEVIER SCIENCE BV
issn
0009-2614
digital object identifier
10.1016/j.cplett.2012.09.032
web of science article identifier
WOS:000310362200017

Journal Metrics (JCR 2019)

Journal Impact Factor
2.029
Journal Impact Factor (5 yrs)
1.724
category normalized journal percentile
40.473

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