Theoretical study of a series of N-(N-propyl)-N′-(para-R-benzoyl)-thioureas with trans[pt(py)2cl2] through chemistry reactivity descriptors based on density functional theory

Vivas‐Reyes, Ricardo; Espinosa-Fuentes, Eduardo; Forigua, Johan; Arias, Andersson; Gaitán, Ricardo; Arguello, Eduardo

doi:10.1016/j.theochem.2008.04.036

Cited by 13 publications

(7 citation statements)

References 15 publications

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“…The role of benzoyl thioureas derivatives in coordination chemistry has been extensively studied and quite satisfactory elucidated. 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].…”

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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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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“…Generalmente, los valores de dureza fueron bajos y los de suavidad altos, [21][22][23] lo cual las hace estructuras susceptibles a la deformación de la nube electrónica tendiendo así a la interacción con un agente electrófilico o a la disociación, por lo que estas estructuras podrían interactuar fácilmente con los metales y otros aceptores de electrones; ambos modelos presentaron valores muy bajos de electrofilicidad y mucho más el de Kolla, por lo que este puede tener más afinidad por los agentes electrófilicos que el modelo TNB.…”

Section: Figura 2 Enlaces De Hidrógeno Intramolecular Y Las Tres Intunclassified

Estudio teorico de las interacciones de dos modelos de ácidos húmicos con los cationes Al3+, Ca2+, Mg2+, Zn2+, K+ y NH4+ a un nivel de calculo DFT y un modelo de solvatación PCM

Espinosa-Fuentes¹,

Colpas-Castillo²,

Fuentes³

2017

Quim. Nova

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. In this paper, two models of humic acids, the Temple-NortheasternBirmingham (TNB) and Kolla models, were studied. Also, the complexation reaction of the structures formed by the interaction of the TNB and Kolla models with Al 3+ , Ca 2+ , Mg 2+ , Zn 2+ , K + and NH 4 + cations, common in agricultural soils, was studied. These calculations were made for the complexes, at PM6 and DFT / LANL2DZ level of theory, both in vacuum and in aqueous medium. We found a strong affinity between Kolla and TNB models, and Al 3+ , Ca 2+ , Mg 2+ , Zn 2+ , K + and NH 4 + cations, influenced by the solvent that affected the interaction sites; the solvent increased the rate of reactivity and affinity for the cations in nucleophilic regions and decreased it in electrophilic regions of the structures. Calculations of molecular electronic potential, MEP and atomic charges, the local smoothness, Fukui functions and the HSAB principle adequately described the HA/cations interactions which were affected by the number of hydrogen bonds. The most reactive sites were the hydroxyl, phenolic, carbonyls oxygens and nitrogens at both vacuum and aqueous medium, especially carbonyl oxygens. These results are consistent with the properties of HA that make them attractive as components of agricultural soils.Keywords: TNB; Kolla HA models; reactivity descriptors; DFT; HSAB; PCM; metal cations. INTRODUCCIÓNLas ácidos húmicos (HA) aumentan la fertilidad, la retención de minerales, la acidez del agua adsorbida y el transporte de contaminantes a través del suelo, también afectan la química de la atmósfera a través del ciclo del carbono. 1-3 La gran mayoría de los estudios realizados con sustancias húmicas y fúlvicas se han enfocado en suelos 4 debido a la propiedad que tienen estas sustancias para recuperar suelos erosionados e infértiles; otro aspecto positivo son sus propiedades ambientales, bioquímicas, y terapéuticas. Aunque existen discrepancias entre las estructuras propuestas para los HA, estas poseen semejanzas en cuanto al número y tipo de grupos funcionales presentes. 5 Los estudios reportados sobre sustancias húmicas son relativamente escasos, debido a su gran diversidad y ambigüedad estructural. Asimismo, las interpretaciones de las propiedades químicas teóricas de dichas sustancias han sido muy sesgadas en cuanto a predicción de su utilidad e interacción con los principales cationes metálicos de interés vital. Entre los estudios más sobresalientes encontramos: En el año 2007 a Troul y colaboradores, los cuales estudiaron las interacciones de acidos fulvicos con benceno y Al (III). 6 En el mismo año, De Castro y colaboradores reportaron un estudio teórico de la complejación de Zn (II) y Cd (II) con ácidos fulvicos. 7 En el 2008, André y colaboradores estudiaron la regioselectividad de Al (III) frente a sustancias con grupos catecol. 8 En el año 2009, Burk y colaboradores estudiaron las interacciones de cesio con sustancias orgánicas de naturaleza aniónica provenientes del suelo. 9 En el año 2014, Aquino y colaboradores reportaron las regione...

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“…132.02 (11) N2-C9-N1 114.81 (11) N1-C9-S1 118.13 (9) N3-C10-N2 110.00 (11) C9-N1-C8 128.54 (10) In 2-methyl-N-((4-methylpyridin-2-yl)carbamothioyl)benzamide, the bond lengths and angles are generally normal in the N-alkyl-N'-benzoylthiourea compounds. The bond length of the carbonyl (C8-O1 = 1.229(15) Ǻ) group of the compound have typical double bond character.…”

Section: C9-n2-c10mentioning

confidence: 99%

“…These results are in agreement with the expected delocalisation in the compound and confirmed by C9-N2-C10 = 132.02(11)ᵒ and C9-N1-C8 = 128.54(10)ᵒ angles showing a sp2 hybridisation on the N1 and N2 atoms as shown in Table 5. According to the structure, the molecule was too rigid that the N(2)-C (10) and N(1)-C(8) sigma bond cannot make rotations so that the C=O and C=S align at the same side in order for O and S atom to donate their electron simultaneously to the metal. The crystal structure was deposited at the Cambridge Crystallographic Data Centre.…”

Section: C9-n2-c10mentioning

confidence: 99%

“…[2][3][4][5] Thiourea derivatives for instance obtained as substituted benzoylthiourea or phenylthiourea derivatives are attractive model compounds for studies in solid-state chemistry due to their tendency for the formation of intra-and intermolecular hydrogen bonds of the N-H proton-donor groups to sulphur and carbonyl oxygen atoms. 6,7 To date, these derivatives are widely used in numerous applications such as in pharmaceutical industry as potential therapeutic agents, antibacterial, 8,9 anti-HIV, 10 anticancer drugs 11 and antidepressants, 12 as well as antihyperlipidemic, antiallergic, antiparasitic, platelet antiaggregating and antiproliferative activities. 13 Previous studies have reported that the compounds containing thiourea moieties have been used extensively and commercially as herbicides, fungicides and insecticides agents in the agrochemical industries.…”

Section: Introductionmentioning

confidence: 99%

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The Synthesis and Characterisation of 2-methyl-N-((4-methylpyridine-2-yl)carbamothiol)benzamide: Its Preparation with Antibacterial Study

Adam¹,

Fatihah²,

Ameram³

et al. 2016

JPS

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Theoretical study of a series of N-(N-propyl)-N′-(para-R-benzoyl)-thioureas with trans[pt(py)2cl2] through chemistry reactivity descriptors based on density functional theory

Cited by 13 publications

References 15 publications

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

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

Estudio teorico de las interacciones de dos modelos de ácidos húmicos con los cationes Al3+, Ca2+, Mg2+, Zn2+, K+ y NH4+ a un nivel de calculo DFT y un modelo de solvatación PCM

The Synthesis and Characterisation of 2-methyl-N-((4-methylpyridine-2-yl)carbamothiol)benzamide: Its Preparation with Antibacterial Study

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