Intramolecular Hydrogen Bond, Hirshfeld Analysis, AIM; DFT Studies of Pyran-2,4-dione Derivatives

Intra and intermolecular interactions found in the developed crystals of synthesized py-ron-2,4-dione derivatives play crucial rules molecular conformations crystal stabili-ties, respectively. In this regard, Hirshfeld calculations were used to quantitatively analyze different structures some functionalized py-ran-2,4-dione derivatives. The X-ray structure pyran-2,4-dione derivative namely (3E,3′E)-3,3′-((ethane-1,2-diylbis(azanediyl))bis(phenylmethanylylidene))bis(6-phenyl-2H-pyran-2,4(3H)-dione) was determined. It crystallized monoclinic system C2/c space group with unit cell parameters: a = 14.0869(4) Å, b 20.9041(5) c 10.1444(2) Å β 99.687(2)°. Generally, H…H, H…C, O…H C…C contacts are most important packing studied pyran-2,4-diones. these compounds is stabilized by intramolecular hydrogen bond. nature strength hy-drogen bonds analyzed using atoms molecules calculations. all compounds, bond belongs closed-shell where interaction energies higher at optimized geometry than one due shortening A…H distance as con-sequence optimization. These have polar characters charged regions which explored electrostatic potential map. Their natural charges, reactivity descriptors NMR chemical shifts computed, discussed compared.