| Cite this article as: Lian He-Hua,Lv Zhao-Yue,Wang Xiao,Zou Ruo-Yu,Yin Yu. Theoretical Calculation and Experimental Study on Infrared Spectra of Coumarin C545T [J]. J. At. Mol. Phys.(原子与分子物理学报), 2024, 41: 061004 (in Chinese) |
| Theoretical Calculation and Experimental Study on Infrared Spectra of Coumarin C545T |
| Hits 127 Download times 37 Received:March 04, 2023 Revised:March 15, 2023 |
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Infrared spectrum Solvent effect C545T carbonyl |
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| Abstract
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| The infrared absorption spectra of coumarin C545T by quantum chemical calculations and experiments was investigated. Based on quantum chemical density function theory, the optimized structural parameters and the infrared spectra of C545T and the solvent effects of the spectra were calculated at the B3LYP/6-31G (d) level. The infrared absorption spectra of C545T power and its saturated solution with different solvent 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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