Theoretical Investigation Non-covalent Interactions of N-(diphenylphosphinothioyl)-2-pyrazinecarboxamide
DOI:
https://doi.org/10.29356/jmcs.v68i2.1936Keywords:
Phosphine chalcogenide, Non-covalent interaction, NCI analysis, Hirshfeld, QTAIM, NBOAbstract
Abstract. Phosphine chalcogenides can form reliable and reproducible supramolecular synthons through noncovalent interactions that can be employed for designing high dimensional supramolecular architectures. Here, we systematically study the influence of non-covalent interactions in the fabrication of these synthons and the stability of the crystalline structure of (N2C4H3)C(O)NHP(S)(C6H5)2 (1) through non-covalent interactions (NCI) analysis, molecular Hirshfeld surfaces and the corresponding two-dimensional (2D) fingerprint plots. The theoretical studies were employed to further confirm the presence of these synthons by comparing the stabilization energies of the dimers and monomers. The nature and electronic structure of the phosphor-chalcogenid bond in (N2C4H3)C(O)NHP(E)(OC6H5)2(E = S(1), O(2), and Se (3)) have also been evaluated by QTAIM, NBO, MEP, and HOMO-LUMO energy gaps.
Resumen. Los calcogenuros de fosfina pueden formar sintones moleculares confiables y reproducibles por medio de interacciones nocovalentes que se pueden utilizar para diseñar arquitecturas supramoleculares de alta dimensionalidad. En este trabajo estudiamos sistemáticamente la influencia de las interacciones nocovalentes en la preparación de estos sintones y en la estabilidad de la estructura cristalina de N2C4H3)C(O)NHP(S)(C6H5)2 (1), usando el análisis NCI de interacciones nocovalentes, las superficies moleculares de Hirshfeld y sus correspondientes gráficas bidimensionales (2D). Los estudios teóricos se usaron para confirmar la presencia de estos sintones al comparar las energías de estabilización de los dímeros y monómeros. La naturaleza y estructura electrónica del enlace fósforo-calcogenuro en (N2C4H3)C(O)NHP(E)(OC6H5)2(E = S(1), O(2), y Se (3)) también se estudiaron con QTAIM, NBO, MEP y el gap de energía HOMO-LUMO.
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