Hydrogen bonding in the crystal of 1,1′-((1E,1′E)-(pyridine-3,4-diylbis(azanylylidene))bis(methanylylidene))- bis(naphthalen-2-ol) acetonitrile solvate: combined experimental and theoretical study

Авторы: Mardaleishvili I.R., Vologzhanina A.V., Novikov A.S., Shienok A.I., Kol′tsova L.S., Zaichenko N.L., Nadtochenko V.A., Tskhovrebov A.G.
Журнал: Journal of Structural Chemistry
Том: 63
Год издания: 2022
Издательство: Maik Nauka/Interperiodica Publishing
Местоположение издательства: Russian Federation
Первая страница: 626
Последняя страница: 633
DOI: 10.1134/S002247662204014X
Аннотация: The title compound, 1,1′-((1E,1′E)-(pyridine-3,4-diylbis(azanylylidene))bis(methanylylidene))bis (naphthalen-2-ol) (1), was synthesized and structurally characterized. The compound cocrystallized with one MeCN molecule. Interestingly, one of two salicylaldehyde Schiff base fragments exists in enol form, while the other one - in a ketone form. Moreover, cocrystallized acetonitrile molecule forms hydrogen bonding with three hydrogen atoms of the dye molecule. The nature and energies of intermolecular and intramolecular hydrogen bonds were studied theoretically using DFT calculations and topological analysis of the electron density distribution within the formalism of Bader′s theory (QTAIM method).
Добавил в систему: Вологжанина Анна Владимировна

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