Computer simulations as an effective way to distinguish supramolecular nanostructure in cyclic and phenyl alcohols

Article Chemistry, Physical

Supramolecular Structure of Phenyl Derivatives of Butanol Isomers

Joanna Grelska et al.

Summary: Wide-angle X-ray scattering and molecular dynamics simulations were used to investigate the atomic-scale structure and formation of supramolecular clusters in aliphatic butanols and their phenyl derivatives.

JOURNAL OF PHYSICAL CHEMISTRY B (2022)

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Article Spectroscopy

Aromaticity effect on supramolecular aggregation. Aromatic vs. cyclic monohydroxy alcohols

N. Soszka et al.

Summary: This paper investigates the steric hindrance effect of cyclic and aromatic rings on the self-association process of monohydroxy alcohols. The study shows that the presence of a phenyl ring exerts a stronger steric impact on self-assembling of molecules compared to a cyclohexyl ring. The aromatic ring also introduces more heterogeneity in the organization of molecules. Additionally, the molecular dynamics and long-range correlation of the H-bonded aggregates are influenced by the presence of aromaticity.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2022)

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Article Chemistry, Physical

Supramolecular structures of self-assembled oligomers under confinement

Jaroslaw Paturej et al.

Summary: We investigated the molecular origin of a prepeak observed in the structure factors of oligomers confined in cylindrical pores, and found that the planarity of the pendant groups and the disturbance in the arrangement of the side groups are crucial for the formation of the prepeak.

SOFT MATTER (2022)

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Article Chemistry, Physical

Influence of molecular geometry on the formation, architecture and dynamics of H-bonded supramolecular associates in 1-phenyl alcohols

Andrzej Nowok et al.

Summary: The molecular architecture of 1-phenyl alcohols has a significant impact on their glass transition temperature, molecular dynamics, and hydrogen bond strength, as well as the morphology of the supramolecular clusters formed by the linked molecules.

JOURNAL OF MOLECULAR LIQUIDS (2021)

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Article Chemistry, Physical

Phenyl Ring: A Steric Hindrance or a Source of Different Hydrogen Bonding Patterns in Self-Organizing Systems?

Andrzej Nowok et al.

Summary: The study found that the phenyl ring exerts a stronger influence on molecular self-assembly, leading to a significant reduction in the size and concentration of hydrogen-bonded clusters by manipulating the O-H···O interactions between molecules. This phenomenon was explained through a combination of calorimetric, dielectric, infrared, and diffraction studies.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Physical

Molecular stiffness and aromatic ring position - Crucial structural factors in the self-assembly processes of phenyl alcohols

Andrzej Nowok et al.

Summary: The impact of phenyl ring and molecular stiffness on self-assembly phenomena in aromatic alcohols was studied using a combination of dielectric, infrared, and diffraction studies. It was found that increased steric hindrance and intramolecular stiffness lead to decreased size and order of nanosized clusters. Furthermore, a twofold intermolecular assembly was proven to exist in aromatic alcohols via O-H···π and O-H···O schemes.

JOURNAL OF MOLECULAR LIQUIDS (2021)

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Article Chemistry, Physical