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

Abstract

A novel mononuclear copper complex [Cu(NH 2 mpdH)(NH 2 mpd) 2 Cl] (1) is synthesized from 2-amino-2methyl-1,3-propandiol (ampdH 4 ). 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) Å, b = 10.0915(7) Å, c = 10.9249(9) Å, α = 95.925(6)°, β = 101.830(6)°, γ = 90.637(5)°, V = 649.53(95) Å 3 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.

The Coordination Behavior of Two New Complexes, [(C7H10NO2)CdCl3]n(I) and [(C7H9NO2)CuCl2] (II), Based on 2,6-Dimethanolpyridine; Elaboration of the Structure and Hirshfeld Surface, Optical, Spectroscopic and Thermal Analysis

“…Furthermore, the pyridyl N atoms are considered strongly coordinated to the metal with a bond length of Cu–N of 1.9356(12) Å, while the oxygen and chlorine atoms of the equatorial plane form weaker connections with the central metal with a distance ranging from 2.0305(12) to 2.2228(4) Å ( Table S1 ). All of these values are consistent with those found for other comparable systems [ 52 , 53 , 54 , 55 , 56 ]. To differentiate between trigonal bipyramidal and square pyramidal coordination centers, Addison et al suggested the “ τ 5 ” parameter using the following Equation [ 57 ]: where β > α represents the coordination center’s two largest valence angles.…”

A binuclear Cd(II) complex containing bridging pyrimidine-based ligands

“…The structures were optimized using Gaussian 09 software [35] and calculated for an isolated molecule using DFT [36] at the B3LYP/6-31G(d,p) [37,38] level of theory for the ligand and B3LYP/LanL2DZ [39] for the complex [40,41] as well as for NBO analysis. The X-ray structural data of complex 1 was used as input for the theoretical calculations.…”