The Peculiar H-Bonding Network of 4-Methylcatechol: A Coupled Diffraction and In Silico Study DOI Creative Commons
Mattia Lopresti, Luca Palin,

Giovanni Calegari

и другие.

Molecules, Год журнала: 2024, Номер 29(10), С. 2173 - 2173

Опубликована: Май 7, 2024

The crystal structure of 4-methylcatechol (4MEC) has, to date, never been solved, despite its very simple chemical formula C7O2H8 and the many possible applications envisaged for this molecule. In work, gap is filled 4MEC obtained by combining X-ray powder diffraction first principle calculations carefully locate hydrogen atoms. Two molecules are present in asymmetric unit. Hirshfeld analysis confirmed reliability solved structure, since two show rather different environments H-bond interactions directionality strength. packing characterised a peculiar bond network with hydroxyl nests formed adjacent octagonal frameworks. It noteworthy that observed short contacts suggest strong inter-molecular interactions, further inter-crystalline aggregation microscopic images, indicating growth, crystallization attempts, single aggregates taller than half centimetre and, often, spherical shapes. These peculiarities induced presence methyl group 4MEC, parent compound catechol, similarity, shows standard layered alternating hydrophobic polar layers. Finally, complexity peculiarity growth features explain why could not be structural analysis.

Язык: Английский

The Peculiar H-Bonding Network of 4-Methylcatechol: A Coupled Diffraction and In Silico Study DOI Creative Commons
Mattia Lopresti, Luca Palin,

Giovanni Calegari

и другие.

Molecules, Год журнала: 2024, Номер 29(10), С. 2173 - 2173

Опубликована: Май 7, 2024

The crystal structure of 4-methylcatechol (4MEC) has, to date, never been solved, despite its very simple chemical formula C7O2H8 and the many possible applications envisaged for this molecule. In work, gap is filled 4MEC obtained by combining X-ray powder diffraction first principle calculations carefully locate hydrogen atoms. Two molecules are present in asymmetric unit. Hirshfeld analysis confirmed reliability solved structure, since two show rather different environments H-bond interactions directionality strength. packing characterised a peculiar bond network with hydroxyl nests formed adjacent octagonal frameworks. It noteworthy that observed short contacts suggest strong inter-molecular interactions, further inter-crystalline aggregation microscopic images, indicating growth, crystallization attempts, single aggregates taller than half centimetre and, often, spherical shapes. These peculiarities induced presence methyl group 4MEC, parent compound catechol, similarity, shows standard layered alternating hydrophobic polar layers. Finally, complexity peculiarity growth features explain why could not be structural analysis.

Язык: Английский

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