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Title: Synthesis, crystal structure and DFT calculations of copper(I) complex of 2-nitrobenzaldehyde-N1- methylthiosemicarbazone
Authors: Sharma, Dharmender
Maji, Suman
Gupta, Vivek
Sharma, Rekha
Keywords: Coordination chemistry;Crystal structures;Thiosemicarbazones;Copper;Triphenylphosphine;Tetrahedral monomers
Issue Date: Aug-2018
Publisher: NISCAIR-CSIR, India
Abstract: 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(η1-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.
Page(s): 1138-1143
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.57A(08-09) [August-September 2018]

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IJCA 57A(8-9) 1138-1143.pdfMain Article353.13 kBAdobe PDFView/Open
IJCA 57A(8-9) 1138-1143_Suppl Data.pdfSupplementary Data85.29 kBAdobe PDFView/Open
IJCA 57A(8-9) 1138-1143_Suppl Data_cif-R2.pdfSuppl Crystellographic Data 1485.65 kBAdobe PDFView/Open

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