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<p><strong>Synthesis, crystal structure and DFT calculations of copper(I) complex of 2-nitrobenzaldehyde-N<sup>1</sup>-methyl-thiosemicarbazone</strong></p>

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Title Statement <p><strong>Synthesis, crystal structure and DFT calculations of copper(I) complex of 2-nitrobenzaldehyde-N<sup>1</sup>-methyl-thiosemicarbazone</strong></p>
 
Added Entry - Uncontrolled Name Sharma, Rekha ; Lovely Professional University
 
Uncontrolled Index Term Synthetic and structural inorganic chemistry
Coordination chemistry, Crystal structures, Thiosemicarbazones, Copper, Triphenylphosphine, Tetrahedral monomers
 
Summary, etc. <p>Copper(I) halides (I, Br, Cl) reacted with 2-nitrobenzaldehyde-N<sup>1</sup>-methylthiosemicarbazone (L = 2-NO<sub>2</sub>-Hbtsc-N<sup>1</sup>-Me) and triphenylphosphine in 1:1:2 (M:L:Ph<sub>3</sub>P) molar ratio to form stoichiometric complexes, [CuX(h<sup>1</sup>-S-2-NO<sub>2</sub>-Hbtsc-N<sup>1</sup>-Me)(Ph<sub>3</sub>P)<sub>2</sub>] (X  = I (<strong>1</strong>), Br (<strong>2</strong>), Cl (<strong>3</strong>)). Formation of these complexes has been confirmed by elemental analysis, IR and <sup>1</sup>H NMR. The X-ray structure of complex <strong>1</strong>, 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 <strong>1.</strong></p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-19 14:05:15
 
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http://op.niscair.res.in/index.php/IJCA/article/view/17112
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 57, ##issue.no## 8-9 (2018): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/17112/51257
http://op.niscair.res.in/index.php/IJCA/article/download/17112/52465
 
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