Design, structural, C-H horizontal ellipsis .H-C supramolecular interactions and computational investigations of Cd(N boolean AND N-'')X-2 complexes based on an asymmetrical 1,2-diamine ligand: physicochemical and thermal analysis

摘要

Complexes [N boolean AND(NCdX2)-Cd-''] (X = Cl (1), I (2) and N boolean AND N-'' is N1,N1,N2-triethylethane-1,2-diamine) are reported. The desired complexes were prepared under identical synthetic conditions and characterized by ESI-MS, UV-vis, CHN-elemental analyses, H-1-NMR and FT-IR. The structure of 2 has been confirmed by XRD studies, wherein N boolean AND(NCdI2)-Cd-'' complex crystallized in the monoclinic space group P2(1)/n with a = 9.245(8) angstrom, b = 15.190(12) angstrom, c = 10.905(9) angstrom, V = 1491(2) angstrom(3), and Z = 4. Distorted tetrahedral geometry around the Cd(II), constructed from 2N and 2I, was confirmed by single crystal XRD. Only C-H horizontal ellipsis .H-C supramolecular interactions have been detected in 2. Hirshfeld surface analysis (HSA) reflected presence of weak H horizontal ellipsis .H noncovalent supramolecular interactions and presence of no H horizontal ellipsis .I bonds are consistent with the experimental XRD-result. Mulliken population charge and molecular electrostatic potential (MEP) calculations for N boolean AND(NCdI2)-Cd-'' were carried out to support the XRD-result. The computed electronic parameters B3LYP-IR, frontier molecular orbital (FMO), time-dependent self-consistent field/density functional theory (TD-SCF/DFT), and the global reactivity descriptors (GRD) quantum numbers were estimated and compared to the experimental data. Thermal stability studies of the N boolean AND(NCdI2)-Cd-'' complex were carried out via TGA/DTG from 0 to 800 degrees C in open atmosphere.