Chemical Papers

, Volume 72, Issue 5, pp 1287–1297 | Cite as

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

  • Mohammad ChahkandiEmail author
  • H. A. Rahnamaye AliabadEmail author
Original Paper


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.


Cu(L)(pyz)(CH3OH)]+ Hydrazone ligand DFT-D Binding energy of non-covalent interaction Structural and optoelectronic properties 



MCH and HARA gratefully acknowledge the financial support by the Hakim Sabzevari University, Sabzevar, Iran. Prof. P. Blaha, Vienna University of Technology, Austria, is appreciated for his technical help in the use of Wien2k package.

Supplementary material

11696_2017_360_MOESM1_ESM.doc (1.2 mb)
Supplementary material 1 (DOC 1216 kb)


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Copyright information

© Institute of Chemistry, Slovak Academy of Sciences 2017

Authors and Affiliations

  1. 1.Department of ChemistryHakim Sabzevari UniversitySabzevarIran
  2. 2.Department of PhysicsHakim Sabzevari UniversitySabzevarIran

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