title: Distributions of H-bonding aggregates in tert-butyl alcohol: the pure liquid and its alkane mixtures.
abstract: A vibrational analysis using FTIR and Raman spectroscopies was carried out on pure liquid t-butyl alcohol (TBA) in the range of temperatures 15 < or = t < or = 70 degrees C. The whole range of molar fractions for TBA in 2,2'dimethylbutane (2,2'DMB) was also explored and compared with the t dependence of pure alcohol properties. Temperature and composition dependence of vibrational spectra were reproduced by simultaneous fitting of IR and Raman OH-stretching band contours by using harmonic frequencies and intensities derived from ab initio calculations for the various hydrogen-bonded structures. Adopting this fitting procedure, size and shape distributions of H-bonding aggregates have been derived, thus giving a quantitative description of balancing factors between hydrophilic and hydrophobic interactions in this liquid system.
authors.affiliation: Dipartimento di Chimica, Sezione di Chimica Fisica, Università di Perugia, Via Elce di Sotto 8, I-06123 Perugia, Italy. sassipa@unipg.it
authors.forename: Paola
authors.initials: P
authors.lastname: Sassi
authors.forename: Francesca
authors.initials: F
authors.lastname: Palombo
authors.forename: Rosario Sergio
authors.initials: RS
authors.lastname: Cataliotti
authors.forename: Marco
authors.initials: M
authors.lastname: Paolantoni
authors.forename: Assunta
authors.initials: A
authors.lastname: Morresi