Synthesis, spectroscopic properties, structural characterization, and computational studies of a new non-centrosymmetric hybrid compound: bis-cyanato-<i>N</i> chromium(<scp>iii</scp>) <i>meso</i>-arylporphyrin complex
Mondher Dhifet, Nabil Benzerroug, Tahani Mazyad Almutairi, Khadra B. Alomari, Nikolay Tumanov, Noureddine Issaoui
Abstract
-N (axial ligand) distances from the bis-cyanate ligand are 2.012(3) Å and 2.016(4) Å. Crystal packing cohesion was stabilized by unconventional intramolecular C-H⋯O and C-H⋯Cl hydrogen bonds. In addition, we conducted a theoretical investigation of several key physical properties to provide a comprehensive understanding of the electron charge transfer mechanisms of the chromium(iii) porphyrin complex using density functional theory (DFT) at the B3LYP-D3/LanL2DZ level. This includes the analysis of frontier molecular orbitals (FMOs) and associated reactivity descriptors; molecular electrostatic potential (MEP) assessment; non-covalent interaction (NCI) analysis through reduced density gradient (RDG) surfaces and bond critical points (BCPs); as well as electron localization function (ELF), localized orbital locator (LOL), and Hirshfeld surface analyses.