Exploring C-H center dot center dot center dot O hydrogen bonds in dihydrocoumarin from combined vibrational spectroscopy and DFT calculations
authors Nolasco, MM; Vaz, PM; Vaz, PD; Ribeiro-Claro, PJA
nationality International
journal CHEMICAL PHYSICS LETTERS
keywords AB-INITIO CALCULATIONS; CRYSTAL-STRUCTURE; SPECTRA; DENSITY; FLAVONOIDS; BEHAVIOR; TANNINS; H...O; ACID; RNA
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.
publisher ELSEVIER SCIENCE BV
issn 0009-2614
year published 2012
volume 551
beginning page 86
ending page 91
digital object identifier (doi) 10.1016/j.cplett.2012.09.032
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000310362200017
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