Structural transformations in solid and liquid n-butanol from FTIR spectroscopy. (22nd January 2020)

• Record Type: Journal Article
• Authors: Doroshenko, I.; Vaskivskyi, Ye.; Chernolevska, Ye.
• Is Part Of: Molecular crystals and liquid crystals. Volume 697(2020)
• Page Start: 11
• Page End: 19
• Publication Date: 2020-01-22
• Subjects: Cluster -- conformer -- n-butanol -- phase transition; Molecular crystals -- Periodicals; Liquid crystals -- Periodicals; Liquid crystals; Molecular crystals; Periodicals; 548
• DOI: 10.1080/15421406.2020.1731098
• Languages: English
• ISSNs: 1542-1406

Abstract

Abstract: FTIR spectra of n-butanol were registered for temperatures from −100 °С to 40 °С during heating of the sample and from 40 °С to −170 °С during its cooling. Structural changes at phase transitions solid–liquid and liquid–solid were detected. At n-butanol cooling below the melting point the initial crystalline structure was not achieved. Instead of it, a super-cooled liquid or amorphous phase was obtained. Quantum-chemical simulation of 27 n-butanol rotational conformers were provided via ROCBS-QB3 method. According to the calculations, the most stable conformer is TG′t. Comparison of calculated in the anharmonic approximation IR spectra of possible monomers and dimers of n-butanol with experimentally registered spectra showed that there are no monomers and dimers in the studied sample, and the structure of n-butanol in the condensed state is formed by bigger clusters.