Experimental and Theoretical Investigation of a new β-Diketiminate Derivative.

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