Investigation of enol-imine/keto-amine tautomerism in (<i>E</i>)-4-[(2-hydroxybenzylidene)amino]phenyl benzenesulphonate by experimental and molecular modelling methods

Özdemir, Namık; Kağıt, Reyhan; Dayan, Osman

doi:10.1080/00268976.2015.1116715

Cited by 16 publications

(3 citation statements)

References 46 publications

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“…The characteristic band was found at 3138 cm À1 (Figure S1, a) due to thione group of the studied compound [12,16] while the computed value was found to be 3460 cm À1 (Figure S1, b). A band at 1618 cm À1 in the studied compound is due to aromatic C¼C bond [17], theoretically this band was observed at 1625 cm À1 . Another characteristic band was observed at 1575 cm À1 in the experimental spectrum due to azomethine group [1,13,16,18,19,20,21,22], theoretically it was found at 1672 cm À1 .…”

Section: Infra-red Spectrum Analysismentioning

confidence: 68%

Computational and Experimental Insight Into Antituberculosis Agent, (E)-Benzyl-2-(4- Hydroxy-2-Methoxybenzylidene) Hydrazinecarbodithioate: ADME Analysis

et al. 2021

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A new Schiff base, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene)hydrazinecarbodithioate (compound 1) has been synthesized and experimentally characterized by the IR, UV-Vis, 1 H-NMR and mass spectroscopies. The theoretical study of the synthesized compound was evaluated using the density functional theory (DFT) at B3LYP/ 6-31Gþ(d,p) basis set. The electronic absorption spectrum of compound 1 was evaluated using time-dependent density functional theory. Besides, in silico studies were done for the prediction of absorption, distribution, metabolism and excretion profiles of compound 1. According to the result, the theoretical data were well fitted with the experimental values. The studied compound has low chemical reactivity and high kinetic stability. In the molecular electrostatic potential map, the negative and positive potential sites were found around electronegative atoms and hydrogen atoms of compound 1, respectively. The 97.75% Lewis and 2.25% non-Lewis structure were present in the studied molecule. The molecular docking results reveal that compound 1 can be used as antituberculosis agent as compare to ethambutol.

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Section: Infra-red Spectrum Analysismentioning

confidence: 68%

Computational and Experimental Insight Into Antituberculosis Agent, (E)-Benzyl-2-(4- Hydroxy-2-Methoxybenzylidene) Hydrazinecarbodithioate: ADME Analysis

et al. 2021

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“…The characteristic band was found at 3138 cm −1 (Figure S1, a) due to thione group of the studied compound [ 12 , 16 ] while the computed value was found to be 3460 cm −1 (Figure S1, b). A band at 1618 cm −1 in the studied compound is due to aromatic C=C bond [ 17 ], theoretically this band was observed at 1625 cm −1 . Another characteristic band was observed at 1575 cm −1 in the experimental spectrum due to azomethine group [ 1 , 13 , 16 , 18 , 19 , 20 , 21 , 22 ], theoretically it was found at 1672 cm −1 .…”

Section: Resultsmentioning

confidence: 99%

Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis

Pal

Mumit

Hossen

et al. 2021

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“…In recent years, many molecular properties, such as geometry, vibrational frequency etc. with high degree of accuracy in comparison to those of experimental values can be readily calculated by density functional theory methods [38][39][40][41].…”

Section: Introductionmentioning

confidence: 99%

Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride

2019

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A versatile synthetic building block, 2-amino-1,10-phenanthrolin-1-ium chloride (L∙HCl) was synthesized and characterized by IR, 1H and 13C NMR DEPT analysis, UV/Vis and single-crystal X-ray diffraction technique. The molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO), 1H and 13C NMR chemical shifts values of the title compound in the ground state were obtained by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set and compared with the experimental data. Electronic absorption spectrum of the salt was determined using the time-dependent density functional theory (TD-DFT) method at the same level. In the NMR and electronic absorption spectra calculations, the effect of solvent on the theoretical parameters was included using the default model with DMSO as solvent. The obtained theoretical parameters agree well with the experimental findings.

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Investigation of enol-imine/keto-amine tautomerism in (E)-4-[(2-hydroxybenzylidene)amino]phenyl benzenesulphonate by experimental and molecular modelling methods

Cited by 16 publications

References 46 publications

Computational and Experimental Insight Into Antituberculosis Agent, (E)-Benzyl-2-(4- Hydroxy-2-Methoxybenzylidene) Hydrazinecarbodithioate: ADME Analysis

Computational and Experimental Insight Into Antituberculosis Agent, (E)-Benzyl-2-(4- Hydroxy-2-Methoxybenzylidene) Hydrazinecarbodithioate: ADME Analysis

Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis

Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride

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