A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-4,5-dihydro-1H-1,2,4-triazol-5-one and Its Derivatives

A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-4,5-dihydro-1H-1,2,4-triazol-5-one and Its Derivatives

Density functional calculations were used to explore the complexation of 3-alkyl-4-phenylacetylamino-4,5-dihydro-1h-1,2,4-triazol-5-one (ADPHT) derivatives by first-row transition metal cations. Neutral ADPHT ligand and mono deprotonated ligands have been used. Geometry optimizations have been perfo...

Full description

Bibliographic Details
Main Authors:	Hubert Jean Nono, Désiré Bikélé Mama, Julius Numbonui Ghogomu, Elie Younang
Format:	Article
Language:	English
Published:	Hindawi Limited 2017-01-01
Series:	Bioinorganic Chemistry and Applications
Online Access:	http://dx.doi.org/10.1155/2017/5237865

Similar Items

Structural and Antioxidant Properties of Compounds Obtained from Fe2+ Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO Studies
by: Aymard Didier Tamafo Fouegue, et al.
Published: (2016-01-01)

The Substitution Effect on Reaction Enthalpies of Antioxidant Mechanisms of Juglone and Its Derivatives in Gas and Solution Phase: DFT Study
by: Aymard Didier Tamafo Fouegue, et al.
Published: (2018-01-01)

Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity
by: Aymard Didier Fouegue Tamafo, et al.
Published: (2017-01-01)

4-(4-Chlorophenyl)-4,5-dihydro-1<em>H</em>-1,2,4-triazole-5-thione
by: Chien Ing Yeo, et al.
Published: (2019-02-01)

A Study on 4-Acylamino-4,5-dihydro-1H-1,2,4-triazol-5-ones
by: Mustafa ÃƒÂ–zdemir, et al.
Published: (2007-08-01)

4-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride
by: Fang-Fang Jian, et al.
Published: (2008-09-01)

Ethyl 4-(3-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoate
by: Yasemin &#220;nver, et al.
Published: (2010-06-01)

4-[(E)-(3-Methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile
by: Yu-Yuan Zhao, et al.
Published: (2008-07-01)

4-{3-[Hydroxy(phenyl)methyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzenesulfonamide
by: Mehmet Akkurt, et al.
Published: (2010-04-01)

N-[(4-Amino-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-4-methylbenzamide
by: Arun M. Isloor, et al.
Published: (2010-10-01)

Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-ide
by: Xin-Ping Huang, et al.
Published: (2013-07-01)

Ethyl 2-(3-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate
by: Zbigniew Karczmarzyk, et al.
Published: (2012-12-01)

Synthesis of 4-Amino-4,5-dihydro-1H-1,2,4-triazole-5-ones and their Isatin-3-imine Derivatives
by: Bahittin Kahveci
Published: (2005-02-01)

5-[(E)-Methoxy(phenyl)methylidene]-1,3,4-triphenyl-4,5-dihydro-1H-1,2,4-triazole
by: Biplab Maji, et al.
Published: (2012-12-01)

3-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride
by: Guang-Qiang Zhao, et al.
Published: (2008-01-01)

Synthesis of N-(5-(Substitutedphenyl)-4,5-dihydro-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-amine from 4-Amino-4H-1,2,4-triazole
by: Ashvin D. Panchal, et al.
Published: (2011-01-01)

4-Benzyl-3-[(1-oxidoethylidene)amino]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-iminium
by: Victor M. Chernyshev, et al.
Published: (2011-04-01)

Synthesis of Schiff and Mannich Bases of Isatin Derivatives with 4-Amino-4,5-Dihydro-1H-1,2,4-Triazole-5-Ones
by: Hakan Bektas, et al.
Published: (2008-09-01)

Synthesis and In Vitro Antioxidant Evaluation of Some Novel 4, 5-Dihydro-1H, 2, 4-triazol-5-one Derivatives
by: O. Gursoy Kol, et al.
Published: (2010-01-01)

Crystal structure of potassium (E)-5-oxo-4-((5-oxo-1H-1,2,4-triazol-4(5H)-yl)diazenyl)-4,5-dihydro-1,2,4-triazol-1-ide – (E)-4,4-diazene-1,2-diylbis(2,4-dihydro-3H-1,2,4-triazol-3-one) – methanol (1/1/1), C9H11N16KO5
by: Zhao Benbo, et al.
Published: (2016-09-01)

Synthesis and alkylation of 5-aryl-1,2-dihydro-3H-1,2,4-triazole-3-thiones
by: Dmytro V. Dovbnya, et al.
Published: (2021-06-01)

3-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
by: Joel T. Mague, et al.
Published: (2017-02-01)

2-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-ylmethyl)isoindoline-1,3-dione
by: Madeleine Helliwell, et al.
Published: (2008-02-01)

4′-Phenyl-3,4-dihydro-2H-spiro[naphthalene-1,3′-[1,2,4]triazole]-5′-thione
by: Joel T. Mague, et al.
Published: (2014-06-01)

Synthesis and acidic properties of new 1-phenylacetyl-3-ethyl-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one
by: Şule Bahçeci, et al.
Published: (2006-01-01)

SYNTHESIS, CHARACTERIZATION AND ANTIOXIDANT ACTIVITIES OF NOVEL 1-(MORPHOLINE-4-YL-METHYL)-3-ALKYL(ARYL)-4-[4-(DIMETHYLAMINO)-BENZYLIDENAMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ONES
by: Özlem Gürsoy Kol, et al.
Published: (2016-08-01)

6-Phenyl-2-(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3(2H)-one
by: Mohammad Shaharyar, et al.
Published: (2010-10-01)

5-(4-Fluorophenyl)-3-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-4,5-dihydro-1H-pyrazole-1-carbothioamide
by: Bakr F. Abdel-Wahab, et al.
Published: (2012-06-01)

4-Cyclohexyl-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
by: Joel T. Mague, et al.
Published: (2017-01-01)

Synthesis and Non-Aqueous Medium Titrations of Some New 4-Benzylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives
by: Sule Bahceci, et al.
Published: (2005-08-01)

Synthesis, Acidity and Antioxidant Properties of Some Novel 3,4-disubstituted-4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives
by: Mustafa CalapoÃ„ÂŸlu, et al.
Published: (2008-01-01)

Antioxidant activities and acidic properties of some novel 4-[3,4-di-(4-nitrobenzoxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one derivatives
by: Özlem Gürsoy-Kol, et al.
Published: (2017-05-01)

In Virto Antioxidant Activities of New 4,5-Dihydro-1H,2,4-triazol-5-ones having Thiophene Ring with their Acidic Properties
by: H. Yuksek, et al.
Published: (2011-01-01)

Diethyl 1-[(4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazole-4,5-dicarboxylate
by: Salaheddine Boukhssas, et al.
Published: (2017-11-01)

Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies
by: Djafarou Ngouh Pajoudoro, et al.
Published: (2020-01-01)

THEORETICAL AND SPECTROSCOPIC STUDIES OF 1-(MORPHOLINE-4-YL-METHYL)-3-BENZYL-4-(4-ISOPROPYL-BENZYLIDENAMINO)-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ONE MOLECULE
by: Gül KOTAN, et al.
Published: (2016-09-01)

5-(4-Fluorophenyl)-3-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-N-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
by: Bakr F. Abdel-Wahab, et al.
Published: (2013-04-01)

2-[4-(4,5-Dihydro-1H-pyrrol-2-yl)phenyl]-4,5-dihydro-1H-imidazole
by: Hadi Kargar, et al.
Published: (2008-12-01)

Synthesis and Structure Elucidation of 4-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl-methylene)-2-phenyl-1H-imidazol-5(4H)-one
by: Hooshang Vahedi, et al.
Published: (2010-01-01)

2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)thiazole
by: Gamal A. El-Hiti, et al.
Published: (2019-02-01)

Cannot write session to /tmp/vufind_sessions/sess_i2ihgqlqsv3h0iulajocrlq774