DC pole | Wartość | Język |
dc.contributor.author | Grelska, Joanna | - |
dc.contributor.author | Jurkiewicz, Karolina | - |
dc.contributor.author | Burian, Andrzej | - |
dc.contributor.author | Pawlus, Sebastian | - |
dc.date.accessioned | 2022-05-09T12:34:49Z | - |
dc.date.available | 2022-05-09T12:34:49Z | - |
dc.date.issued | 2022 | - |
dc.identifier.citation | "The Journal of Physical Chemistry B" (2022), Vol. 0, s. 1-9 | pl_PL |
dc.identifier.issn | 1520-5207 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.12128/23355 | - |
dc.description.abstract | Wide-angle X-ray scattering patterns were recorded
for a series of aliphatic butanol isomers (n-, iso-, sec-, tert-butanol)
and their phenyl derivatives (4-phenyl-1-butanol, 2-methyl-3-
phenyl-1-propanol, 4-phenyl-2-butanol, and 2-methyl-1-phenyl-2-
propanol, respectively) to determine their atomic-scale structure
with particular emphasis on the formation of supramolecular
clusters. In addition, molecular dynamics simulations were carried
out and yielded good agreement with experimental data. The
combination of experimental and theoretical results allowed
clarification of the origin of the pre-peak appearing at low
scattering angles for the aliphatic butanols and its absence for their
phenyl counterparts. It was demonstrated that the location of the
hydroxyl group in the molecule of alkyl butanol, its geometry, and
rigidity determine the morphology of the supramolecular clusters, while the addition of the aromatic moiety causes more disordered
organization of molecules. The phenyl group significantly decreases the number of hydrogen bonds and size of the supramolecular
clusters formed via the O−H···O scheme. The lower association ability of phenyl alcohols via H-bonds is additionally attenuated by
the appearance of competing π−π configurations evidenced by the structural models. | pl_PL |
dc.language.iso | en | pl_PL |
dc.rights | Uznanie autorstwa 3.0 Polska | * |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/pl/ | * |
dc.subject | Molecular structure | pl_PL |
dc.subject | Supramolecular chemistry | pl_PL |
dc.subject | Alcohols | pl_PL |
dc.subject | Cluster chemistry | pl_PL |
dc.subject | Phenyls | pl_PL |
dc.title | Supramolecular Structure of Phenyl Derivatives of Butanol Isomers | pl_PL |
dc.type | info:eu-repo/semantics/article | pl_PL |
dc.identifier.doi | 10.1021/acs.jpcb.2c01269 | - |
Pojawia się w kolekcji: | Artykuły (WNŚiT)
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