A Research into Chiral Thiosemicarbazide Compound: XRD Analysis, Hirshfeld Surface Analysis, and Energy Framework

The present work combined single-crystal XRD analysis, Hisrhfeld 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) Å 3 , Z = 2), and a crystalized monoclinic crystal system (β = 104.401(3)°) with P 2 1 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 wascomputed and investigated by the energy density wave function of B3LYP/6-31G( d , p ), which elicit the supremacy of dispersion energies via standard electrostatic energy frameworks.