Abstract
The present work combined single-crystal XRD analysis, Hirsfeld Analysis, and energy framework analysis to interpret and comprehend the overall building of supramolecular assemblies by predicting the hydrogen bond interactions present in the (+)-(R)-1-[2-(benzenesulfonamido)-3-phenylpropanoyl]-4-(phenethyl)thiosemicarbazide[RBPPT] compound. According to XRD analysis results, the compound had one independent molecule in the unit cell (V = 252.1(2) Å3, Z=2), and a crystalized monoclinic crystal system (β=104.401 (3)˚) with P21 space group. Also, intermolecular hydrogen bonds formed supramolecular assemblies in the compound and non-traditional hydrogen bond interactions (π-ring) were investigated by Hirshfeld surface and 2D fingerprint analysis. Energy framework analysis was computed and investigated by the energy density wave function of B3LYP/6-31G(d, p), which elicits the supremacy of dispersion energies via standard electrostatic energy frameworks.
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