A new pentacoordinate polymeric copper(II) complex with 2-amino-2-methyl-1,3-propandiol: Structural investigations using XRD and DFT

A novel mononuclear copper complex [Cu(NH2mpdH)(NH2mpd)2Cl] (1) is synthesized from 2-amino-2-methyl-1,3-propandiol (ampdH4). The crystal structure of (1) is determined using X-ray diffraction studies. The copper complex crystallizes in the triclinic space group P-1(2) with a = 6.10.48(4) A, b = 10.0915(7) A, c = 10.9249(9) A, α = 95.925(6)°, β = 101.830(6)°, γ = 90.637(5)°, V = 649.53(95) A3 and Z = 2. The central copper(II) atom in (1) is coordinated by three oxygen and two nitrogen atoms possessing a five-coordinate distorted square pyramidal geometry arranged in a one dimensional polymeric chain. The ground state geometry of the mononuclear copper complex is optimized using the DFT/B3LYP/6-31G** (LANL2DZ) level of theory. Intra-molecular charge transfer is investigated based on the frontier molecular orbitals. The distribution pattern of the highest occupied molecular orbital and the lowest unoccupied molecular orbital is studied. Absorption spectra are computed using The time dependent density functional theory (TDDFT). The absorption wavelengths are calculated using different functionals, i.e., BHandHLYP, CAM-B3LYP, and LC-BLYP.