DC pole | Wartość | Język |
dc.contributor.author | Hachuła, Barbara | - |
dc.contributor.author | Grelska, Joanna | - |
dc.contributor.author | Soszka, Natalia | - |
dc.contributor.author | Jurkiewicz, Karolina | - |
dc.contributor.author | Nowok, Andrzej | - |
dc.contributor.author | Szeremeta, Anna Z. | - |
dc.contributor.author | Pawlus, Sebastian | - |
dc.contributor.author | Paluch, Marian | - |
dc.contributor.author | Kamiński, Kamil | - |
dc.date.accessioned | 2021-08-24T12:18:56Z | - |
dc.date.available | 2021-08-24T12:18:56Z | - |
dc.date.issued | 2021 | - |
dc.identifier.citation | "Journal of Molecular Liquids" (2021), Vol. 0, art. no. 117098, s. 1-11 | pl_PL |
dc.identifier.issn | 0167-7322 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.12128/21147 | - |
dc.description.abstract | In this paper, we have studied local structure, interactions scheme and molecular dynamics of series of
aliphatic butanol (AB) isomers: n-butanol, iso-butanol, sec-butanol, and their phenyl counterparts
(PhB): 4-phenyl-1-butanol, 2-methyl-3-phenyl-1-propanol, and 4-phenyl-2-butanol by means of X-ray
diffraction (XRD), Fourier transform infrared (FTIR), and broadband dielectric spectroscopy (BDS) methods.
XRD demonstrated that aside from the main peak related to the nearest-neighbour intermolecular
correlations, there is a strong pre-peak at low scattering vector range for ABs, while for PhBs, this diffraction
feature was weakly visible or not detected at all. At first sight, it suggests that molecules in aliphatic
alcohols tend to associate and form medium-range order, while PhBs can be considered as disordered,
simple liquids. However, further thorough FTIR and BDS spectroscopy investigations have shown that
the phenyl moiety affects only slightly the degree of association and does not influence the strength of
H-bonds in aromatic alcohols. What is more, PhBs are characterized by a similar Kirkwood factor (gk
1) to the ABs. 4-phenyl-2-butanol is characterized by the greatest gk ~ 3.7 among all studied herein
alcohols, indicating a strong correlation between dipole moments and the formation of nanoassociates
of chain-like topology in its structure. Combining results obtained from different experimental techniques,
we pointed out that there are clear differences in dynamic and static properties between primary
and secondary alcohols, including medium- and short-range order, variation in the strength of H-bonds
and distribution of these types of interactions, the enthalpy of dissociation process, the glass transition
temperature, and Kirkwood factor, irrespective of the presence of steric hindrance posed by the phenyl
moiety. Results discussed in this paper clearly demonstrated that a superficial analysis of standard
diffraction patterns, which are often the first step to probe the structure of materials, may lead to wrong
conclusions. That is why complementary techniques must be applied together to understand the structure
and behavior of assembling liquids. | pl_PL |
dc.language.iso | en | pl_PL |
dc.rights | Uznanie autorstwa-Użycie niekomercyjne-Bez utworów zależnych 3.0 Polska | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/pl/ | * |
dc.subject | molecular dynamics of butanol isomers | pl_PL |
dc.subject | hydroxyl group | pl_PL |
dc.subject | intermolecular interactions | pl_PL |
dc.subject | alkyl | pl_PL |
dc.subject | phenyl | pl_PL |
dc.title | Systematic studies on the dynamics, intermolecular interactions and local structure in the alkyl and phenyl substituted butanol isomers | pl_PL |
dc.type | info:eu-repo/semantics/article | pl_PL |
dc.identifier.doi | 10.1016/j.molliq.2021.117098 | - |
Pojawia się w kolekcji: | Artykuły (WNŚiT)
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