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• W3039459943 startingPage "6177" @default.
• W3039459943 abstract "Attenuated total reflection–Fourier transform infrared spectroscopy and quantum chemical calculations were performed on tert-butyl alcohol (t-BuOH) and its binary solutions with CCl4 and CHCl3. The study was focused on the free-OH stretching bands. Two resolution-enhancing methods, excess spectroscopy and two-dimensional correlation spectroscopy, were employed to examine the structural heterogeneity and search for the detailed contributors to the free-OH bands. Unexpectedly, CCl4 was found not to be an inert solvent and, similar to CHCl3, formed hydrogen/halogen bonds (H-/X-bond) with t-BuOH. It was observed that the free-OH band in the t-BuOH–CHCl3 system is larger and more red-shifted than that in the t-BuOH–CCl4 system, indicating the stronger intermolecular interactions in the former system. Furthermore, in the t-BuOH–CHCl3 system, the H-bonds are stronger than the X-bonds, while in the t-BuOH–CCl4 system, both interactions are similar in strength. To assign the free-OH bands, it was found that they are not only from the free OH of the t-BuOH monomer, but they are also contributed by the quasi-free OH with the oxygen bonded to H or Cl and even the weakly H-bonded OH of t-BuOH molecules. Finally, all the identified species increased simultaneously via cosolvent addition, suggestive of the destabilization of the highly associated t-BuOH clusters." @default.
• W3039459943 created "2020-07-10" @default.
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• W3039459943 date "2020-07-06" @default.
• W3039459943 modified "2023-10-10" @default.
• W3039459943 title "Is the Fourier Transform Infrared Free-OH Band of <i>t</i>-Butanol Only from Free OHs? Case Studies on the Binary Systems of the Alcohol with CCl₄ and CHCl₃" @default.
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• W3039459943 doi "https://doi.org/10.1021/acs.jpca.0c03463" @default.
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• W3039459943 hasPublicationYear "2020" @default.
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