Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies
المؤلفون المشاركون
Bikélé Mama, Désiré
Pajoudoro, Djafarou Ngouh
Lissouck, Daniel
Ateba Amana, Baruch
Mfomo, Joseph Zobo
Abdallah, A. E. B.
Toze, Alfred Aristide Flavien
المصدر
Bioinorganic Chemistry and Applications
العدد
المجلد 2020، العدد 2020 (31 ديسمبر/كانون الأول 2020)، ص ص. 1-10، 10ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2020-03-31
دولة النشر
مصر
عدد الصفحات
10
التخصصات الرئيسية
الملخص EN
The elucidation of the complexation of lapachol and its derivatives to Fe2+ cation has been done using the density functional theory (DFT).
This complexation has been limited to bidentate and tridentate to Fe2+ cation.
Geometry optimizations have been implemented in gas and solution phase (water, acetonitrile, chlorobenzene, benzene, and toluene) for ligands at B3LYP/6-311++G (d,p) level of theory using B3LYP/6-31+G(d,p) optimized data as starting point.
But, the geometrical optimizations in solution phase of the 22 complexes analyzed of lapachol and its derivatives to Fe2+ cation were restricted to acetonitrile and benzene.
The complexation energy and the metal ion affinity (MIA) have also been calculated using the B3LYP method.
The results obtained indicated a proportionality between the MIA values and the retained charge on Fe2+ cation for k2-(O1,O2) modes.
But, an inverse proportionality has been yielded between these two parameters for k3-(O2, C=C) tridentate modes.
For k3-(O3,C=C) tridentate mode coordination, the higher stability has been obtained.
In this latter tridentate coordination in gas phase, the topological analysis of complexes exhibits the fact that the electron density is concentrated between the O3 oxygen atom of the ligand attached to Fe2+ and this metal cation.
Moreover, the hydrogen bond strength calculated for isolated ligands (situated between 23.92 and 30.15 kJ/mol) is in the range of normal HBs.
Collectively, all the complexation processes have shown to be highly exothermic.
Our results have also shown that the electron extraction from Fe2+...Lai complexes is more difficult compared to that from free ligands.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Pajoudoro, Djafarou Ngouh& Lissouck, Daniel& Ateba Amana, Baruch& Mfomo, Joseph Zobo& Abdallah, A. E. B.& Toze, Alfred Aristide Flavien…[et al.]. 2020. Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies. Bioinorganic Chemistry and Applications،Vol. 2020, no. 2020, pp.1-10.
https://search.emarefa.net/detail/BIM-1130706
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Pajoudoro, Djafarou Ngouh…[et al.]. Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies. Bioinorganic Chemistry and Applications No. 2020 (2020), pp.1-10.
https://search.emarefa.net/detail/BIM-1130706
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Pajoudoro, Djafarou Ngouh& Lissouck, Daniel& Ateba Amana, Baruch& Mfomo, Joseph Zobo& Abdallah, A. E. B.& Toze, Alfred Aristide Flavien…[et al.]. Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies. Bioinorganic Chemistry and Applications. 2020. Vol. 2020, no. 2020, pp.1-10.
https://search.emarefa.net/detail/BIM-1130706
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-1130706
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر