Electronic structure, IR and UV-Vis spectra of some suggested Ziegler-Natta catalysts

Other Title(s)

التركيب الإلكتروني و أطياف الأشعة التحت الحمراء و الفوق البنفسجة-المرئية لبعض محفزات زكلر-ناتا المقترحة

Joint Authors

al-Tamimi, Faiq Abd Allah Muhammad
Abbud, Hamid Ibrahim

Source

Journal of Kufa-Physics

Issue

Vol. 10, Issue 1 (30 Jun. 2018), pp.87-94, 8 p.

Publisher

University of Kufa Faculty of Science Department of Physics

Publication Date

2018-06-30

Country of Publication

Iraq

No. of Pages

8

Main Subjects

Physics

Abstract EN

Three aluminum metal complexes were suggested as Ziegler-Natta catalysts and studied theoretically at the ground and excited states.

Becke’s three parameter exchange with Lee, Yang, and Parr correlation functional) density functional theory and SDD (Stuttgart Dresden triple zeta ECPs (Effective-Core Potential))basis sets calculations were employed to study the electronic structure and IR-spectra of the complexes.

Time dependent of DFT method is used to calculate the excitation energies and electronic transitions for each complex.

The results of density of state(DOS) and the distribution of HOMO and LUMO showed these complexes are good suggestion to play role for polymerization processes as catalysts.

Theresults showed that the excitation energies lie in the UV-Vis region.

American Psychological Association (APA)

al-Tamimi, Faiq Abd Allah Muhammad& Abbud, Hamid Ibrahim. 2018. Electronic structure, IR and UV-Vis spectra of some suggested Ziegler-Natta catalysts. Journal of Kufa-Physics،Vol. 10, no. 1, pp.87-94.
https://search.emarefa.net/detail/BIM-840048

Modern Language Association (MLA)

al-Tamimi, Faiq Abd Allah Muhammad& Abbud, Hamid Ibrahim. Electronic structure, IR and UV-Vis spectra of some suggested Ziegler-Natta catalysts. Journal of Kufa-Physics Vol. 10, no. 1 (2018), pp.87-94.
https://search.emarefa.net/detail/BIM-840048

American Medical Association (AMA)

al-Tamimi, Faiq Abd Allah Muhammad& Abbud, Hamid Ibrahim. Electronic structure, IR and UV-Vis spectra of some suggested Ziegler-Natta catalysts. Journal of Kufa-Physics. 2018. Vol. 10, no. 1, pp.87-94.
https://search.emarefa.net/detail/BIM-840048

Data Type

Journal Articles

Language

English

Notes

Includes bibliographical references : p. 93-94

Record ID

BIM-840048