Abstract:
Based on the comparative analysis of electron density topological features obtained by different methods for the model set of bimolecular associates it is shown that the simplest promolecule model can be an efficient tool in studies of non-covalent interactions
Keywords:
electron density, QTAIM, topological analysis, promolecule, non-covalent interactions.
Citation:
I. V. Ananyev, L. L. Fershtat, “Why pay more? QTAIM descriptors of non-covalent interactions in S22 from promolecular electron density”, Mendeleev Commun., 33:6 (2023), 806–808
Linking options:
https://www.mathnet.ru/eng/mendc531
https://www.mathnet.ru/eng/mendc/v33/i6/p806
This publication is cited in the following 3 articles:
I. V. Svitanko, T. S. Pivina, “Molecular modeling in synthesis: from statistical methods to quantum chemistry and practical applications”, Russ Chem Bull, 73:5 (2024), 1093
S. V. Trepalin, P. V. Komarov, A. A. Knizhnik, D. B. Shirabaikin, A. S. Sinitsa, B. V. Potapkin, “On evaluating the possibility of synthesizing virtually designed polymers”, Mendeleev Commun., 34:6 (2024), 792–794
I. V. Ananyev, L. L. Fershtat, “Probing transferability of intermolecular interactions by their features: a nitro group case study”, Mendeleev Commun., 34:4 (2024), 540–542
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