Theoretical calculation and experimental study on infrared spectra of coumarin C545T
The infrared absorption spectrum of coumarin C545T was studied by quantum chemical calculation and experiments.Based on quantum chemical density function theory,the optimized structural parameters,the infrared spectra of C545T and its solvent effect were calculated at the B3LYP/6-31G(d)level.The infrared absorption spectra of C545T power and C545T saturated solutions with different solvents were also measured by Fourier transform infrared spectrometer.The calculated results are in good agreement with the experiments,with a linear regression correlation coefficient of 0.9996.In addition,the infrared spectrum of C545T exhibits solvent effect.Taking C=O for an example,its vibration frequency decreases with the increase of the solvent polarity,namely bathochromic shift.The experimental vibration frequency of C=O chemical bond is linearly related to the dielectric constant of the solvent.
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