Vibrational properties and DFT calculations of formamidine-templated Co and Fe formates |
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Institution: | 1. “Dunarea de Jos” University, Department of Chemistry, Physics and Environment, Domneasca St. 47, 800008 Galati, Romania;2. “Al.I. Cuza” University, Chemistry Department, 11 Carol I Blvd., RO-700506 Iasi, Romania |
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Abstract: | Experimental Raman and IR spectra of NH2-CH-NH2]M(HCOO)3] (M = Co, Fe), containing formamidinium cations NH2-CH-NH2]+ (FMD+) were recorded at room temperature. In order to assign the vibrational modes corresponding to the FMD+ cation, the three-parameter hybrid B3LYP density functional method has been used with the 6-311G(2d,2p) basis to derive the vibrational wavenumbers (harmonic and anharmonic), infrared intensities and Raman scattering activities of formamidine molecule and FMD+ cation. The performed calculations revealed that protonation should affect most significantly the ν(CH), ρ(NH2), ω(NH2) and τ(NH2) modes, which are expected to shift towards higher wavenumbers after protonation. |
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Keywords: | Metal-organic frameworks Formates DFT IR spectra Raman spectra |
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