Synthesis, crystal structure and DFT calculations of copper(I) complex of 2-nitrobenzaldehyde-N1-methyl-thiosemicarbazone

Sharma, Rekha


Copper(I) halides (I, Br, Cl) reacted with 2-nitrobenzaldehyde-N1-methylthiosemicarbazone (L = 2-NO2-Hbtsc-N1-Me) and triphenylphosphine in 1:1:2 (M:L:Ph3P) molar ratio to form stoichiometric complexes, [CuX(h1-S-2-NO2-Hbtsc-N1-Me)(Ph3P)2] (X  = I (1), Br (2), Cl (3)). Formation of these complexes has been confirmed by elemental analysis, IR and 1H NMR. The X-ray structure of complex 1, showed the presence of two molecules with slightly different bond parameters. Geometry around copper(I) center is distorted tetrahedral. Two molecules are interconnected by H-bonding between imino nitrogen N(14) of one molecule and phenyl hydrogen of one of the triphenylphospine molecules of the second molecule, {H(14)N×××HC, 2.701 Å, N×××H-C, 156.85°) forming a H-bonded dimer. The geometry of the thione ligated copper(I) complex was optimized in gas phase by employing B3LYP/6-31G(d, p) method using Gaussian 09 software package. The optimized geometry of the copper(I) complex displays similar structure as that of the crystal structure of complex 1.


Coordination chemistry, Crystal structures, Thiosemicarbazones, Copper, Triphenylphosphine, Tetrahedral monomers

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