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ЖУРНАЛЫ // Mendeleev Communications // Архив

Mendeleev Commun., 2024, том 34, выпуск 4, страницы 540–542 (Mi mendc180)

Communications

Probing transferability of intermolecular interactions by their features: a nitro group case study

I. V. Ananyev, L. L. Fershtat

N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation


Аннотация: Based on the processing of supramolecular environments of nitro group from Cambridge Structural Database by means of the ‘Atoms in Molecules’ analysis of promolecular electron density function, it is demonstrated that the topological stability of intermolecular bonding within one associate reflects trends in prevalence of interactions with particular geometry in real crystals.

Ключевые слова: electron density, topological analysis, promolecule, intermolecular interactions, structural database, transferability.

Язык публикации: английский

DOI: 10.1016/j.mencom.2024.06.023



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