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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 113, 2015 - Issue 7
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Research Article

Conformational, electronic and antioxidant properties of lucidone, linderone and methyllinderone: DFT, QTAIM and NBO studies

Mwadham M. KabandaDepartment of Chemistry, North-West University (Mafikeng Campus), Mmabatho, South AfricaCorrespondence[email protected]
,
Van Tan TranTheoretical and Physical Chemistry Division, Dong Thap University, Dong Thap, Vietnam
,
Kamogelo M. SeemaDepartment of Chemistry, North-West University (Mafikeng Campus), Mmabatho, South Africa
,
Kemoabetswe R.N. SerobatseDepartment of Chemistry, North-West University (Mafikeng Campus), Mmabatho, South Africa
,
Tshepiso J. TsiepeDepartment of Chemistry, North-West University (Mafikeng Campus), Mmabatho, South Africa
,
Quoc Tri TranTheoretical and Physical Chemistry Division, Dong Thap University, Dong Thap, Vietnam
&
Eno E. EbensoDepartment of Chemistry, North-West University (Mafikeng Campus), Mmabatho, South Africa
 show all
Pages 683-697 | Received 04 Aug 2014, Accepted 20 Sep 2014, Published online: 15 Oct 2014

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Mwadham M. Kabanda, Sefater Gbashi & Ntakadzeni E. Madala. (2021) Proportional coexistence of okanin chalcone glycoside and okanin flavanone glycoside in Bidens pilosa leaves and theoretical investigation on the antioxidant properties of their aglycones. Free Radical Research 55:1, pages 53-70.
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Manzoor Hussain, Xuedan Song, Jianzhang Zhao, Yi Luo & Ce Hao. (2019) Impact of electronically excited state hydrogen bonding on luminescent covalent organic framework: a TD-DFT investigation. Molecular Physics 117:6, pages 823-830.
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Dušan S. Dimić, Dejan A. Milenković, Jasmina M. Dimitrić Marković & Zoran S. Marković. (2018) Thermodynamic and kinetic analysis of the reaction between biological catecholamines and chlorinated methylperoxy radicals. Molecular Physics 116:9, pages 1166-1178.
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Mwadham. M. Kabanda & Kemoabetswe R. N. Serobatse. (2018) A DFT study on the addition and abstraction reactions of thiourea with hydroxyl radical. Journal of Sulfur Chemistry 39:1, pages 23-46.
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Dilara Özbakır Işın. (2016) Theoretical study on the investigation of antioxidant properties of some hydroxyanthraquinones. Molecular Physics 114:24, pages 3578-3588.
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Articles from other publishers (33)

Mwadham M. Kabanda, Indra Bahadur & Prashant Singh. (2022) Antioxidant and anticancer properties of plant‐based bioactive flavonoids cardamonin and alpinetin: A theoretical insight from • OOH antiradical and Cu (II) chelation mechanisms . Journal of Physical Organic Chemistry 36:2.
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Marek Štekláč & Martin Breza. (2023) DFT studies of camptothecins cytotoxicity IV — active and inactive forms of irinotecan. Acta Chimica Slovaca 16:1, pages 1-11.
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Marek Štekláč & Martin Breza. (2022) DFT studies of camptothecins cytotoxicity II. Protonated lactone forms of camptothecin. Computational and Theoretical Chemistry 1211, pages 113677.
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Martin Breza & Ingrid Jelemenska. (2022) Quantum‐chemical studies of the antioxidant effectiveness of para ‐phenylene diamines . Journal of Vinyl and Additive Technology 28:2, pages 352-366.
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Marek Štekláč & Martin Breza. (2022) DFT studies of camptothecins cytotoxicity III: camptothecin, irinotecan and SN-38. Acta Chimica Slovaca 15:1, pages 72-84.
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Marek Štekláč & Martin Breza. (2021) DFT studies of the toxicity of 4-substituted 1,2-benzoquinones. Polyhedron 210, pages 115532.
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Marek Štekláč & Martin Breza. (2021) DFT studies of camptothecins cytotoxicity I. Active and inactive forms of camptothecin. Computational and Theoretical Chemistry 1206, pages 113461.
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Aleksandar Lončar, Luka Negrojević, Jasmina Dimitrić-Marković & Dušan Dimić. (2021) The reactivity of neurotransmitters and their metabolites towards various nitrogen-centered radicals: Experimental, theoretical, and biotoxicity evaluation. Computational Biology and Chemistry 95, pages 107573.
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Marek Štekláč & Martin Breza. (2021) DFT studies of the toxicity of alkylphenols to Tetrahymena pyriformis. Polyhedron 207, pages 115360.
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Marek Štekláč & Martin Breza. (2021) DFT Studies of Substituted Phenols Cytotoxicity I. Para ‐substituted Phenols . ChemistrySelect 6:28, pages 7049-7055.
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Ntakadzeni E. Madala & Mwadham M. Kabanda. (2021) LC-MS based validation and DFT investigation on the antioxidant properties of clovamide: •OH and •OOH scavenging and Cu(II) chelation mechanisms. Journal of Molecular Structure 1236, pages 130349.
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Nyiang Kennet Nkungli, Stanley Numbonui Tasheh, Aymard Didier Tamafo Fouegue, Fritzgerald Kogge Bine & Julius Numbonui Ghogomu. (2021) Theoretical insights into the direct radical scavenging activities of 8-hydroxyquinoline: Mechanistic, thermodynamic and kinetic studies. Computational and Theoretical Chemistry 1198, pages 113174.
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Ingrid Jelemenská & Martin Breza. (2021) Comparative DFT study of the effectiveness of p-phenylenediamine antioxidants through their coordination ability towards the late 1st row transition metals. Polymer Degradation and Stability 183, pages 109438.
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Djafarou Ngouh Pajoudoro, Daniel Lissouck, Baruch Ateba Amana, Joseph Zobo Mfomo, A. E. B. Abdallah, Alfred Aristide Flavien Toze & Désiré Bikele Mama. (2020) Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies. Bioinorganic Chemistry and Applications 2020, pages 1-10.
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Mwadham M. Kabanda & Kgalaletso P. Otukile. 2020. Advances in Quantum Systems in Chemistry, Physics, and Biology. Advances in Quantum Systems in Chemistry, Physics, and Biology 119 142 .
Kgalaletso P. Otukile & Mwadham M. Kabanda. (2019) A DFT mechanistic, thermodynamic and kinetic study on the reaction of 1, 3, 5-trihydroxybenzene and 2, 4, 6-trihydroxyacetophenone with • OOH in different media . Journal of Theoretical and Computational Chemistry 18:04, pages 1950023.
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Zeynep TURHAN IRAK & Murat BEYTUR. (2019) 4-Benzilidenamino-4,5-dihidro-1H-1,2,4-triazol-5-on Türevlerinin Antioksidan Aktivitelerinin Teorik Olarak İncelenmesiTheoretical Study on The Investigation of Antioxidant Properties of Some 4-Benzylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives. Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi 9:1, pages 512-521.
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Annia Galano & Juan Raúl Alvarez‐Idaboy. (2018) Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?. International Journal of Quantum Chemistry 119:2, pages e25665.
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Dilara ÖZBAKIR IŞIN. (2018) DFT Study on Antioxidant Action Mechanisms of Naphthoquinone-Urazole HybridsNaftokinon-Urazol Melezlerinin Antioksidan Etki Mekanizmaları Üzerine DFT Çalışması. Cumhuriyet Science Journal 39:3, pages 734-744.
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Kemoabetswe R.N. Serobatse & Mwadham M. Kabanda. (2017) An appraisal of the hydrogen atom transfer mechanism for the reaction between thiourea derivatives and radical: A case-study of dimethylthiourea and diethylthiourea . Computational and Theoretical Chemistry 1101, pages 83-95.
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Aymard Didier Fouegue Tamafo, Julius Numbonui Ghogomu, Nyiang Kennet Nkungli, Désiré Bikélé Mama & Elie Younang. (2017) Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity. Journal of Chemistry 2017, pages 1-14.
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D. Dimić, D. Milenković, J. Dimitrić Marković & Z. Marković. (2017) Antiradical activity of catecholamines and metabolites of dopamine: theoretical and experimental study. Physical Chemistry Chemical Physics 19:20, pages 12970-12980.
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Mpho M. Makola, Ntakadzeni E. Madala, Ian A. Dubery, Paul A. Steenkamp & Mwadham. M. Kabanda. (2016) Influence of the geometric isomers on the radical scavenging properties of 3,5-dicaffeoylquinic acid: A DFT study in vacuo and in solution . Journal of Theoretical and Computational Chemistry 15:06, pages 1650052.
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Kemoabetswe R. N. Serobatse & Mwadham M. Kabanda. (2016) A theoretical study on the antioxidant properties of methoxy-substituted chalcone derivatives: A case study of kanakugiol and pedicellin through their Fe (II and III) coordination ability. Journal of Theoretical and Computational Chemistry 15:06, pages 1650048.
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Romesh Borgohain, Jyotirekha G. Handique, Ankur Kanti Guha & Sanjay Pratihar. (2016) A theoretical study on antioxidant activity of ferulic acid and its ester derivatives. Journal of Theoretical and Computational Chemistry 15:04, pages 1650028.
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Aymard Didier Tamafo Fouegue, Julius Numbonui Ghogomu, Désiré Bikélé Mama, Nyiang Kennet Nkungli & Elie Younang. (2016) Structural and Antioxidant Properties of Compounds Obtained from Fe 2+ Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO Studies . Bioinorganic Chemistry and Applications 2016, pages 1-13.
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Kemoabetswe R. N. Serobatse & Mwadham M. Kabanda. (2015) Antioxidant and antimalarial properties of butein and homobutein based on their ability to chelate iron (II and III) cations: a DFT study in vacuo and in solution. European Food Research and Technology 242:1, pages 71-90.
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Mwadham M. Kabanda. (2015) A theoretical study of the antioxidant properties of phenolic acid amides investigated through the radical-scavenging and metal chelation mechanisms. European Food Research and Technology 241:4, pages 553-572.
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Marek Štekláč & Martin Breza. (2022) Comparative Dft Studies of Cytotoxicity of Camptothecin, Irinotecan and Sn-38. SSRN Electronic Journal.
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Marek Štekláč & Martin Breza. (2022) Dft Studies of Camptothecins Cytotoxicity Ii. Protonated Lactone Forms of Camptothecin. SSRN Electronic Journal.
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Marek Štekláč & Martin Breza. (2021) DFT Studies of Camptothecins Cytotoxicity II. Protonated Lactone Forms of Camptothecin. SSRN Electronic Journal.
Crossref
Marek Štekláč & Martin Breza. (2021) DFT Studies of Camptothecins Cytotoxicity II. Protonated Lactone Forms of Camptothecin. SSRN Electronic Journal.
Crossref
Marek Štekláč & Martin Breza. (2021) DFT Studies of the Toxicity of Para-Substituted Ortho-Benzoquinones. SSRN Electronic Journal.
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