3 years ago

Optoelectronic and structural studies of a Ni(II) complex including bicyclic guanidine ligands: DFT calculations

Optoelectronic and structural studies of a Ni(II) complex including bicyclic guanidine ligands: DFT calculations
Structural and optoelectronic properties of NiCl2C14H26N6 complex (1) using DFT calculations by various exchange correlation potentials including PBE–Generalized Gradient Approximation (PBE–GGA) and hybrid density functional B3LYP are investigated. The complex belongs to monoclinic crystallographic system with P2(1)/n space group, Z=4. Selected 1 as monomeric unit (1−mon) through C−H···Cl hydrogen bonds (HBs) constructs a 2–D coordination polymeric plane. The dispersion corrected density functional theory (DFT−D) calculations determine the binding energies of the non−conventional C−H···Cl HBs constructor of the crystalline network (1−net). The calculated−B3LYP/LANL2DZ/6–311+G(d, p) electronic spectrum in gas phase shows four major bands in the range of 200−240 nm that could assigned to MLCT and LMCT transitions with n → π∗ and π∗ → σ∗ characters. The calculated results of electronic transitions in water using PCM method include broad bands with blue shifts in comparison with the vacuo one. Density of states results by the PBE–GGA show that this complex has a wide band gap (3.0 eV). The optoelectronic properties predict that it can be efficiently used in the optoelectronic molecular devices.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304759

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