Theoretical Investigation Non-covalent Interactions of N-(diphenylphosphinothioyl)-2-pyrazinecarboxamide

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.