title: FTIR and Ab initio investigations of the MTBE-water complex.
abstract: The infrared spectrum of methyl tert-butyl ether (MTBE) in liquid water has been studied using both FTIR absorption and FTIR-ATR spectroscopy in conjunction with ab initio calculations. Compared to the liquid MTBE IR spectrum, the C-O and C-C stretching vibrational frequencies of MTBE in water are found to shift to the red and blue by up to 26 and 9 cm (-1), respectively. Ab initio calculations suggest that these shifts are caused by complexation of the MTBE molecule with water molecules through hydrogen bonding. Our observation of the vibrational frequency shifts in the IR spectrum of MTBE in water provides the IR spectroscopic evidence of organics-water complexes in the diluted aqueous solution. The implication of the effect of the hydrogen bond in organics-water complexation on solvation and reactivity of the organic compound in aqueous chemical processes is discussed.
authors: Department of Chemistry and Biochemistry, California State University Fullerton, Fullerton, California 92834, USA. zli@fullerton.edu
authors: Zhuangjie
authors: Z
authors: Li
authors: Sumitpal
authors: S
authors: Singh
mesh_terms: D003198:Computer Simulation; D006860:Hydrogen Bonding; D008738:Methyl Ethers / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D011789:Quantum Theory; D012996:Solutions / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D014732:Vibration; D014867:Water / Q000737:chemistry*
chemical_list: D008738:Methyl Ethers; D012996:Solutions; D014867:Water; C043243:methyl tert-butyl ether