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THEORETICAL STUDIES ON STRUCTURE-DIRECTING INTERACTIONS OF DIPHENYL N-(2-PYRAZINYL CARBONYL) PHOSPHORAMIDATE

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Abstract

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.

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  1. Department of Chemistry, Faculty of Science, Lorestan University, Khorramabad, Iran

    A. Kaab omeyr & N. Dorosti

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Russian Text © The Author(s), 2022, published in Zhurnal Strukturnoi Khimii, 2022, Vol. 63, No. 1, pp. 83-86.https://doi.org/10.26902/JSC_id87094

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Kaab omeyr, A., Dorosti, N. THEORETICAL STUDIES ON STRUCTURE-DIRECTING INTERACTIONS OF DIPHENYL N-(2-PYRAZINYL CARBONYL) PHOSPHORAMIDATE. J Struct Chem 63, 140–151 (2022). https://doi.org/10.1134/S0022476622010140

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