Experimental and Theoretical Investigation of a β-Diketiminate Schiff Base Derivative

A new β-diketiminate compound (I) was isolated, and its structure determined by single-crystal X-ray diffraction study. The molecule crystallizes as a salt in the monoclinic system, crystal is stabilized intermolecular N─H···Cl hydrogen bonds. structural energetic properties were examined using HSEH1PBE density functional method with cc-pvdz basis set. optimized represents well experimental structure. In addition, noncovalent interactions have been also analyzed Hirshfeld surface analysis. analysis shows that H···H H···Cl/Cl···H contribute to about 94% of total interactions. Frontier molecular orbitals (HOMO-LUMO), their energy gap associated parameters determined.