Benzene/tert-butyl alcohol interactions. 1. A theoretical and experimental study

Gustavo Larsen, Zohair K. Ismail, Bruno Herreros, Rubén D. Parra

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

The optimized structures of tert-butyl alcohol and tert-butyl alcohol/benzene (Tb-Tb and Tb-B) dimers were obtained by ab initio calculations at the HF/6-311++G(d,p) level, with electron correlation energy corrections using the local Møller-Plesset perturbation method. The small H-bond energies for these dimers are expected to be roughly overcome by the entropy change that accompanies the complexation reaction. Correlation times and temperature-dependent line width analysis of two selected benzene infrared bands in several liquid Tb-B mixtures indicate that there are marked mode-sensitive differences in the relaxation mechanisms taking place in solution. These are likely to be due to formation of Tb-B complexes similar to that predicted by gas-phase theoretical calculations.

Original languageEnglish (US)
Pages (from-to)4734-4741
Number of pages8
JournalJournal of Physical Chemistry A
Volume102
Issue number24
StatePublished - Jun 11 1998

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tert-Butyl Alcohol
Benzene
Dimers
alcohols
benzene
dimers
Electron correlations
Complexation
Linewidth
Entropy
Gases
interactions
entropy
vapor phases
Infrared radiation
perturbation
energy
Liquids
liquids
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Benzene/tert-butyl alcohol interactions. 1. A theoretical and experimental study. / Larsen, Gustavo; Ismail, Zohair K.; Herreros, Bruno; Parra, Rubén D.

In: Journal of Physical Chemistry A, Vol. 102, No. 24, 11.06.1998, p. 4734-4741.

Research output: Contribution to journalArticle

Larsen, G, Ismail, ZK, Herreros, B & Parra, RD 1998, 'Benzene/tert-butyl alcohol interactions. 1. A theoretical and experimental study', Journal of Physical Chemistry A, vol. 102, no. 24, pp. 4734-4741.
Larsen, Gustavo ; Ismail, Zohair K. ; Herreros, Bruno ; Parra, Rubén D. / Benzene/tert-butyl alcohol interactions. 1. A theoretical and experimental study. In: Journal of Physical Chemistry A. 1998 ; Vol. 102, No. 24. pp. 4734-4741.
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