Role of hydrogen bonding in establishment of a crystalline network of Cu (II) complex with hydrazone-derived ligand: optoelectronic studies

Abstract

For the first time, a new Cu(II) complex including pyrazine (pyz) and a tridentate O,N,O–donor hydrazone ligand formulated as Cu(L)(pyz)(CH3OH)]+ (1) (LH=[CF3C(OH)=CH–C(CH3)=N–NH–CO–C6H4(OH)]) (CuClC 17 H 18 F 3 N 4 O 4 ) has been investigated using density functional theory (DFT) methods. The DFT approaches have been performed by applying B3LYP/LANL2DZ/6–311 + G(d, p) and full potential linearized augmented plane wave (FP–LAPW) methods. The complex belongs to triclinic crystallographic system with space group of P1, Z = 2. Selected 1 as monomeric unit (1-mon) through a variety of non-covalent interactions containing hydrogen bonds (HBs) and π-stacking, constructs a 2-D coordination polymeric plane. The dispersion corrected density functional theory (DFT-D) calculations indicate that the conventional O–H···N and the non-conventional C–H···F HBs, govern the related network (1-net) formation. The calculated-B3LYP/LANL2DZ/6–311 + G(d, p) electronic spectrum in gas phase in good agreement with the experimental one shows five major bands in the range of 268–582 nm that could be assigned to MLCT and LLCT transitions with n → π* character. Calculated optoelectronic spectra by FP–LAPW show that Cu–3d state play key role in optical transitions and plasma wavelength of 243 nm found for this studied compound.