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| - Inelastic Neutron Scattering Study of Hydrogen-Bonded Solid Formamide at 15 K
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| - The inelastic neutron scattering spectra for formamide(HCONH2) and its N-deuterated isomer(HCOND2)have been measured. The spectra are interpreted on the basis of avibrational harmonic normal-mode analysisusing a variety of models. The models are a single molecule, aformamide dimer, a tetramer resembling theunit cell of crystalline formamide, and a cluster of 36 formamidemolecules. Force fields of the first threemodel systems were computed ab initio using the B3LYP DFT functionaland the 6-31G** basis set. Thetetramer force field was then applied to the cluster of 36 molecules.Most of the observed vibrational bandscould be assigned by comparing the relative INS intensities andfrequencies calculated for the theoreticalmodels with the measured spectra. Reasonable agreement between thecalculation and the experiment wasachieved on this basis. The results confirm the presence of thestrong hydrogen bonding in the formamidelattice. However, the previously proposed model for the hydrogenbonding in N-methylacetamide involvinga dynamical proton exchange between the amidic(···OCNH···) and imidolic(···HOCN···) forms is notconsistent with our findings.
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