Strong experimental evidence of C-H center dot center dot center dot O hydrogen bonds in cyclopentanone: The splitting of the nu(C=O) mode revisited

abstract

The assignment of the splitting of the v(C=O) mode in cyclopentanone is reassessed through an extensive vibrational study, including temperature and solvent variation studies, isotopic substitution, and ab initio calculations of monomer and dimer structures and spectra. The results show that the assignment of the splitting of the v(C=O) mode to Fermi resonance is based on several of erroneous observations, and present strong experimental evidence of molecular association through C-H...O hydrogen bonding.

keywords

AB-INITIO CALCULATIONS; VIBRATIONAL SPECTROSCOPY; FERMI RESONANCE; NMR; IMPROPER; DIMERS; ETUDE

subject category

Chemistry; Physics

authors

Vaz, PD; Ribeiro-Claro, PJA

our authors

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