FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea

Panicker, C. Yohannan; Varghese, Hema Tresa; George, Abraham; Thomas, Puthenveettil Kandathil Varkey

doi:10.5155/eurjchem.1.3.173-178.42

Cited by 26 publications

(18 citation statements)

References 35 publications

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“…Secondly, it was noticed a shift of the νCS band to lower frequency [2 (709 cm -1 ), 3 (767 cm -1 ), 4 (751 cm -1 ), 5 (718 cm -1 ) and 6 (906 cm -1 )] when compared with that of the free ligands [tu (730 cm -1 ), mtu (776 cm -1 ), ptu (811 cm -1 ), dmtu (725 cm -1 ) and dptu (933 cm -1 )]. [30][31][32][33][34][35] These spectroscopic modifications clearly indicated an increase of the double bond character of the CN bond and a weakening of the C=S bond, being consistent with S-bonding of thiourea-type ligands in 2-6. 36 According to the literature, 15 one singlet at 2.19 ppm is observed in the 1 H NMR spectrum of the free tmbiimH 2 .…”

Section: Ir and Nmr Studiessupporting

confidence: 59%

“…[27][28][29][30] The shift of νCN and νCS absorptions is frequently used as diagnosis for S-coordination. Firstly, the intense νCN absorption at 1475 cm -1 (tu), 1556 cm -1 (mtu), 1463 cm -1 (ptu), 1560 cm -1 (dmtu) and 1326 cm -1 (dptu) observable in the IR spectra of the ligands, [30][31][32][33][34][35] decreased in intensity and shifted to 1504 cm -1 (2), 1576 cm -1 (3), 1448 cm -1 (4), 1593 cm -1 (5) after coordination. In 6, the νCN shift has small displacement.…”

Section: Ir and Nmr Studiesmentioning

confidence: 99%

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Synthesis, Characterization and Cytotoxicity Evaluation of New Biimidazole Palladium(II) Complexes with Thioureas

Franchi

Souza

Mauro

et al. 2018

ACSi

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The reactions between [PdCl 2 (tmbiimH 2 )]·H 2 O (1) {tmbiimH 2 = 2,2'-bis(4,5-dimethylimidazole)} and thiourea (tu), N-methylthiourea (mtu), N-phenylthiourea (ptu), N,N'-dimethylthiourea (dmtu) or N,N'-diphenylthiourea (dptu) in the 1:2 molar ratio resulted in the compounds [PdL 2 (tmbiimH 2 )]Cl 2 ·nH 2 O {L = tu (2), mtu (3), ptu (4), dmtu (5) and dptu (6)}, which were characterized by elemental analyses, infrared (IR), and 1 H NMR spectroscopies and conductivity measurements. The IR spectra of 1-6 were consistent with the presence of chelating tmbimH 2 ligand. All compounds and cisplatin were tested in vitro by MTT assay for their cytotoxicity against three murine cancer cell lines: mammary adenocarcinoma (LM3), lung adenocarcinoma (LP07) and mouse fibroblast (L929) cells. Relating the series of compounds to their biological activities we found compound 6 as the most promising of them.

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Section: Ir and Nmr Studiessupporting

confidence: 59%

Section: Ir and Nmr Studiesmentioning

confidence: 99%

Synthesis, Characterization and Cytotoxicity Evaluation of New Biimidazole Palladium(II) Complexes with Thioureas

Franchi

Souza

Mauro

et al. 2018

ACSi

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“…Because benzoyl thioureas have suitable C=O and C=S function groups, they can be considered as useful chelating agents due to their ability to encapsulate into their coordinating moiety metal ions [1]. Therefore, new thiourea derivatives and their structures have received attention of several research groups because of their complexation capacity [2][3][4][5]. Some derivatives are biologically active, such as antifungal [6,7], antitumour [8][9][10], antiviral, antibacterial [11][12][13], pharmacological [14], herbicidal, and insecticidal properties [11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Characterization of Novel Thiourea Derivatives and Their Nickel and Copper Complexes

Binzet

Kavak

Külcü

et al. 2013

Journal of Chemistry

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New benzoyl thiourea derivatives and their nickel and copper complexes were synthesized. The structure of the synthesized compounds were confirmed by elemental analysis, FT-IR, and1H NMR techniques. Four of the synthesized compounds are analyzed by X-ray single crystal diffraction technique. WhereasN,N-dimethyl-N′-(4-fluorobenzoyl)thiourea,N,N-diethyl-N′-(4-fluorobenzoyl)thiourea, andN,N-di-n-butyl-N′-(4-fluorobenzoyl) thiourea crystallize in the monoclinic system,bis(N,N-di-n-propyl-N′-(4-fluorobenzoyl)thioureato) nickel(II) complex crystallizes in the triclinic system. These ligand molecules form dimers through strong intermolecular hydrogen bonds such as N–H⋯S, C–H⋯O, and N–H⋯O. Moreover, there are different types of intramolecular interactions in the crystal structures.Bis(N,N-dimethyl-N′-(4-fluorobenzoyl)thioureato) nickel(II) complex has a nearly square-planar coordination. The distance of nickel atom from the best plane through the coordination sphere is 0.029 Å.

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“…The calculated IR spectrum was compared with that reported in the literature to understand the cluster model's accuracy adopted for this study's chromium oxide catalyst. This comparative assessment approach was adopted from the literature [22][23][24] to investigate the agreement between the model and experimental values.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Mechanistic insight into propane dehydrogenation into propylene over chromium (III) oxide by cluster approach and Density Functional Theory calculations

et al. 2020

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A preliminary study to provides insight into the kinetic and thermodynamic assessment of the reaction mechanism involved in the non-oxidative dehydrogenation (NOD) of propane to propylene over Cr2O3, using a density functional theory (DFT) approach, has been undertaken. The result obtained from the study presents the number of steps involved in the reaction and their thermodynamic conditions across different routes. The rate-determining step (RDS) and a feasible reaction pathway to promote propylene production were also identified. The results obtained from the study of the 6-steps reaction mechanism for dehydrogenation of propane into propylene identified the first hydrogen abstraction and hydrogen desorption to be endothermic. In contrast, other steps that include propane’s adsorption, hydrogen diffusion, and the second stage of hydrogen abstraction were identified as exothermic. The study of different reaction routes presented in the energy profiles confirms the Cr-O (S1, that is, the reaction pathway that activates the propane across the Cr-O site at the alpha or the terminal carbon of the propane) pathway to be the thermodynamically feasible pathway for the production of propylene. The first hydrogen abstraction step was identified as the potential rate-determining step for defining the rate of the propane dehydrogenation process. This study also unveils that the significant participation of Cr sites in the propane dehydrogenation process and how the Cr high surface concentration would hinder the desorption of propylene and thereby promote the production of undesired products due to the stronger affinity that exists between the propylene and Cr-Cr site, which makes it more stable on the surface. These findings thereby result in Cr-site substitution suggestion to prevent deep dehydrogenation in propane conversion to propylene. This insight would aid in improving the catalyst performance.

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FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea

Cited by 26 publications

References 35 publications

Synthesis, Characterization and Cytotoxicity Evaluation of New Biimidazole Palladium(II) Complexes with Thioureas

Synthesis, Characterization and Cytotoxicity Evaluation of New Biimidazole Palladium(II) Complexes with Thioureas

Synthesis and Characterization of Novel Thiourea Derivatives and Their Nickel and Copper Complexes

Mechanistic insight into propane dehydrogenation into propylene over chromium (III) oxide by cluster approach and Density Functional Theory calculations

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