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Synthesis, spectroscopic characterizations, and comparison of experimental, and theoretical results of N-(3-chloro-2-methylphenyl)-2-(3,4-dichlorobenzylidene) thiosemicarbazone

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Title Synthesis, spectroscopic characterizations, and comparison of experimental, and theoretical results of N-(3-chloro-2-methylphenyl)-2-(3,4-dichlorobenzylidene) thiosemicarbazone
 
Creator Bülbül, Hakan
Atalay, Şehriman
Ertürk, Aliye Gediz
 
Subject Thiosemicarbazone
X-ray
DFT
Hartree-Fock
Spectroscopy
MEP
HOMO-LUMO
HSA
 
Description 1091-1102
N-(3-Chloro-2-methyl phenyl)-2-(3,4-dichlorobenzylidene)hydrazine-1-carbothioamide has been synthesized by the condensation of 3,4-dichlorobenzaldehyde with (3-chloro-2-methyl phenyl)-3-thiosemicarbazide. The structure of the novel synthesized thiosemicarbazone compound is well-characterized by FT-IR and NMR spectroscopic methods, and X-ray experiment. The geometry from X-ray experiment of the compound has been compared using the Hartree-Fock (HF) and density functional theory (DFT) methods with the 6-31+G(d) basis set. The obtained results show that the calculated results can well reproduce the structure of the compound. Mulliken charge, MEP, FMO, and Hirshfeld surface analysis have also been performed for the structure.
 
Date 2023-10-17T10:47:55Z
2023-10-17T10:47:55Z
2023-10
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/62774
https://doi.org/10.56042/ijc.v62i10.6189
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.62(10) [October 2023]