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Density functional theory calculations of electronic structure for aluminum metal complexes
Other Title(s)
حسابات نظرية الكثافة الوظيفية للتركيب الإلكتروني لمعقدات الألمنيوم المعدنية
Joint Authors
al-Tamimi, Faiq Abd Allah Muhammad
Abbud, Hamid Ibrahim
Source
Issue
Vol. 10, Issue 19-20 (30 Sep. 2019), pp.45-56, 12 p.
Publisher
Publication Date
2019-09-30
Country of Publication
Iraq
No. of Pages
12
Main Subjects
Topics
- Activities
- Atomic structure
- Chemical reactions
- Metallic composites
- Density functional theory
- Energy gap(Physics)
Abstract EN
Electronic structures of three suggested aluminum metal complexes are relaxusing SDD-B3LYP/DFT method.
The structural parameters and energies werecalculated for each complex.
The excitation energy of the complex was obtainedby using the TD-DFT/B3LYP method with SDD basis sets.
EHOMO, ELUMOand LUMO-HOMO energy gap, global hardness and softness were calculated topredict the chemical activity of the complexes.
That results showed the aluminummetal complexes play a significant rule such as catalysts in many chemical reactionsas in polymerization processes.
American Psychological Association (APA)
al-Tamimi, Faiq Abd Allah Muhammad& Abbud, Hamid Ibrahim. 2019. Density functional theory calculations of electronic structure for aluminum metal complexes. Albahir Journal،Vol. 10, no. 19-20, pp.45-56.
https://search.emarefa.net/detail/BIM-1291724
Modern Language Association (MLA)
al-Tamimi, Faiq Abd Allah Muhammad& Abbud, Hamid Ibrahim. Density functional theory calculations of electronic structure for aluminum metal complexes. Albahir Journal Vol. 10, no. 19-20 (Sep. 2019), pp.45-56.
https://search.emarefa.net/detail/BIM-1291724
American Medical Association (AMA)
al-Tamimi, Faiq Abd Allah Muhammad& Abbud, Hamid Ibrahim. Density functional theory calculations of electronic structure for aluminum metal complexes. Albahir Journal. 2019. Vol. 10, no. 19-20, pp.45-56.
https://search.emarefa.net/detail/BIM-1291724
Data Type
Journal Articles
Language
English
Notes
-
Record ID
BIM-1291724