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

Abstract: 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.

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

Language: English

DOI: 10.1016/j.mencom.2024.06.023

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