Theoretical studies on structure-directing interactions
of diphenyl N-(2-pyrazinyl carbonyl) phosphoramidate
- Received: May, 19, 2021
- Revised: August, 12, 2021
- Accepted for publication: August, 12, 2021
- DOI 10.26902/JSC_id87094
- Views: 458
Department of Chemistry, Faculty of Science, Lorestan University, Khoramabad, Iran
Herein, we report the strength of structure-directing interactions in the crystal packing of diphenyl N-(2-pyrazinyl carbonyl) phosphoramidate (1) through computing their binding energies by DFT. Further, the non-covalent interaction (NCI) analysis, molecular Hirshfeld surfaces, and the corresponding two-dimensional fingerprint plots are obtained to gain a deep understanding of the importance of these interactions in the stability of a crystal structure. Despite the important role of the phosphorus—chalcogenid bond in optimizing tertiary phosphine chalcogenides, their computational studies have been lagging far behind. The nature and electronic structure of this bond in (N2C4H3)C(O)NHP(E)(OC6H5)2
(E = O (1), S (2), and Se (3)) are evaluated by
QTAIM, MEP, and HOMO—LUMO energy gaps.
Keywords: phosphine chalcogenide, non-covalent interaction, NCI analysis, Hirshfeld, QTAIM
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Импакт-фактор 2023 1.2 |
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Срок опубликования 4 мес |
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