Powder diffraction and solid state DFT study of thetrans-bis(5-methylsalicylato)-bis(N,N-diethylnicotinamide)-diaquacopper(II) complex structure

Abstract

The title compound, [Cu(5-Mesal) 2 (denia) 2 (H 2 O) 2 ] (5-Mesal = 5-methylsalicylato, denia = N , N -diethylnicotinamide) crystallizes in the triclinic unit cell. Crystal structure was solved from the laboratory powder diffraction data. Each copper(II) atom is situated on an inversion centre and is coordinated by two O atoms from two 5-Mesal ligands [Cu—O 2.00(3) Å], two N atoms from two denia ligands [Cu—N 2.05(2) Å], and two water molecules [Cu—Ow 2.80(3) Å] in a highly distorted octahedral geometry. In the crystal structure, intermolecular O—H … O hydrogen bonds link the molecules into chains extended in direction [1 –1 0]. The optimization in solid state with DFT/plane-waves approach revealed the large value of Cu—Ow bond length [2.793 Å].