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Vibrational spectroscopy and ab initio MO study of the molecular structure and ...

The molecular structures and vibrational spectra of the monomeric forms of α- and γ-pyrones were investigated by ab initio MO calculations, undertaken at the HF/6-31G∗ level of theory, and vibrational spectroscopy, including matrix-isolation FTIR spectroscopy. A complete assignment of the vibrational spectra of the studied compounds isolated in an argon matrix, at 8 K, or in the condensed phases, at room temper...