Synthesis and theoretical study of 5-methoxyisatin-3-(N-cyclohexyl)thiosemicarbazone and its Ni(II) and Zn(II) complexes

Experimental and Quantum Chemical Studies of 5-Fluoroisatin-3-(N-Cyclohexylthiosemicarbazone) and Its Metal Complexes

“…The infrared band showing at 1609 cm −1 is assigned to mixing of ν(N 13 C 8 ) thio and ν(CC) Ring1 stretching vibrations. This result is in agreement with our previous study 11 for the strong ν(N C) thio band at 1617 cm −1 . Also, the calculated frequencies (in the 1635-1655 cm −1 region) for this stretching band of monomer and trimer form fall in the experimental value of H 2 FIC.…”

“…9,10 In this article, we report the spectroscopic and theoretical characterization of 5-fluoroisatin-3-[-(N-cyclohexylthiosemicarbazone)](H 2 FIC) synthesized by Karali et al 1 The infrared, NMR, and vibrational spectra of isatin-3-thiosemicarbazones and its metal complexes have been extensively studied and analyzed. [7][8][9][10][11][12][13][14][15][16] But the analysis of structures and vibrational spectra using density functional theory (DFT) and Hartree-Fock (HF) methods is very few. 11,12 In previous study, 12 we reported the spectroscopic properties and theoretical analysis using DFT and HF methods of 5-fluoroisatin-3-(N-benzylthiosemicarbazone) (H 2 FLB) and its Zn(II) complex.…”

“…[7][8][9][10][11][12][13][14][15][16] But the analysis of structures and vibrational spectra using density functional theory (DFT) and Hartree-Fock (HF) methods is very few. 11,12 In previous study, 12 we reported the spectroscopic properties and theoretical analysis using DFT and HF methods of 5-fluoroisatin-3-(N-benzylthiosemicarbazone) (H 2 FLB) and its Zn(II) complex. The present study is a continuation of our spectroscopic and theoretical study of vibrational spectra of 5-fluoroisatin-3-thiosemicarbazones.…”

Synthesis and Theoretical Study of Zinc(II) and Nickel(II)-Complexes of 5-Methoxyisatin 3-[N-(4-chlorophenyl)thiosemicarbazone]

“…As summarized in Table 1, the A form was found to be most stable than the other forms with all calculation methods like the study in [11]. Fukui functions of H 2 MICP were calculated using AOMix program [11,12]. Fukui functions give information about the reactive regions for nucleophilic and electrophilic attack.…”

Theoretical Study of the Stability of Tautomers and Conformers of Isatin-3-Thiosemicarbazone (IBT)

“…1). Theoretical studies on the relative energies at the B3LYP level with the 6-31G(d,p) and LANL2DZ basis sets are available for the tautomers of 5-methoxyisatin-3-(N-cyclohexyl)thiosemicarbazone, which is one of the derivatives of isatin-3-thiosemicarbazone [23], but, to our knowledge, no such study is available for IBT itself. In the present work, we have performed a DFT study of all the tautomers and conformers of IBT in both the gas and aqueous phases.…”