title: FT-IR spectroscopy and DFT calculation study on the solvent effects of benzaldehyde in organic solvents.
abstract: FT-IR spectra of benzaldehyde in 11 different organic solvents were recorded and analyzed. The density functional theory (DFT) B3LYP/6-31G* method was chosen to calculate the infrared spectrum of benzaldehyde in gaseous state. The electrostatic effects of different solvents in benzaldehyde solutions were calculated using DFT with the self-consistent isodensity polarizable continuum model (SCI-PCM). Two remarkable carbonyl (C=O) peaks of benzaldehyde were observed by FT-IR in alcohol solvents, which were caused by different hydrogen bond species and explained by ab initio calculation. The results showed that the combination of SCI-PCM model and ab initio calculation could give excellent agreements with FT-IR spectra of title compound in solutions.
authors: Department of Chemistry, Zhejiang University, Zheda Road No. 38, Hangzhou 310027, Zhejiang, PR China.
authors: Yi
authors: Y
authors: Li
authors: Hui
authors: H
authors: Zhang
authors: Qing
authors: Q
authors: Liu
mesh_terms: D001547:Benzaldehydes / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008968:Molecular Conformation; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D014732:Vibration
chemical_list: D001547:Benzaldehydes; D012997:Solvents; C032175:benzaldehyde