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Molecular Modelling of Ionic Liquid Ligands based Zirconium Complexes for Ethylene Copolymerization with Octene-1

Year 2023, , 58 - 66, 01.03.2023
https://doi.org/10.35414/akufemubid.1124430

Abstract

This paper presents the results of obtaining new easily preparing zirconium-containing complex catalytic systems for ethylene copolymerization and their theoretical studies. The synthesized arylimine metal complexes with “grafted” ionic-liquid ligands have been tested in the liquid-phase copolymerization process of ethylene in the aromatic solvents medium. It has been shown that the prepared catalytic systems can be used together with ionic liquids such as [bmim]BF4 and [bmim] HSO4. Using of organoaluminum compounds such as methylaluminiumoxane and (C2H5)2AlCl, these catalytic systems provide the formation of mixtures of the linear PE with high density, different thermodynamic characteristics, molecular mass distribution and crystallinity. It was found that these catalytic systems allow to control the structure and composition of the products obtained. It is known that in organometallic catalysis, ligands within a metal complexes play an important role in the formation of catalytic active centers. The nature of the catalytic centers also has a great influence on preparation of (co)polymers with various structures. Therefore, the choice of ligands is a very important factor for obtaining products with desired properties. The structural parameters of the synthesized catalytic systems were investigated using HyperChem software (version 8, Hypercube Inc.). Activation energy, dipole moment, bond angle, the bond length, the HOMO and LUMO orbitals have been calculated.

References

  • Azizov А.H., Аsаdov Z.H., Ahmadova G.A.,2010 Ionic liquids and their application. Edited by Tagiev D.B. Published by Baku- “Elm”, 555-578.
  • Azizov А.H., Khamiyev M.J., Khanmetov A.A., Alieva R.V., Aliyev B.M., Ahmedbekova S.F., 2015. Oligomerization of the ethylene in the presence of new heterogenized Zr-containing complex catalytic systems. European Chemical Bulletin, 4, 503-511
  • Azizov A.H., Aliyeva R.V., Bagirova Sh.R., Mamedova R.Z., Kalbaliyeva E.S., Azizbeili G.R., Khanmetov A.A., Guliyev B.V., 2008. Azerbaijan Patent, 2008 0048
  • Akhundova Z.A., Khanmetov A.A., Azizbeyli H.R., Bagirova Sh.R., 2019. Perspective fields of ionic liquid application. Science-technical journal, 2, 127-134
  • Ganbarli Z.A., 2022. New tandem catalytic systems for ethylene copolymerization with octene-1. PPOR, 23(3), 463-471.
  • Greer, A. J., Jacquemin, J., Hardacre C., 2020. Industrial Applications of Ionic Liquids. Molecules, 25(21), 5207.
  • Khamiyev M.J., Azizov A.H., Khanmetov A.A., Alieva R.V., 2017. Oligomerization of ethylene in the presence of heterogenized complex catalytic systems based on ionic liquid-type substituted zirconium phenolates. Applied organometallic chemistry, 31, 1-9.
  • Khamiyev M.J., Azizov A.H., Khanmetov A.A., Alieva R.V., Mammadov A.M., 2016. Synthesis and investigation of zirconium complexes with "grafted" ionic - liquid type containing amino- and iminohydrochloride ligands. Azerbaijan Chemical Journal, 1, 54-59.
  • Mao H., Yu H., Chen J., Liao ., 2013. Biphasic catalysis using amphiphilic polyphenols-chelated noble metals as highly active and selective catalysts. Scientific Reports, 3, 2226.
  • Meindersma G.W., Quijada-Maldonado E., Aelmans T.A.M., Gutierrez-Hernandez J.P., de Haan A.B., 2012. Ionic Liquids in Extractive Distillation of Ethanol/Water: From Laboratory to Pilot Plant, in: Ionic liquids: Science and Applications, Edited by Visser A.E., Bridges N.J., Rogers R.D. ACS Symposium Series, 239-257.
  • Qanbarli Z., Khanmetov A., Azizbeyli H., Khamiyev M., 2020. Polymerization of ethylene in the presence of various ligand organometallic catalytic systems. Asian Journal of Physical and Chemical Sciences, 8, 31-40.
  • Reis H., Żuchowski P., Grubisic S., 2022. Editorial: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments. Frontiers in Chemistry, 10, 2296-2646.
  • https://www.intechopen.com, (13.06.2022)
  • http://www.hypercubeusa.com, (29.11.2011)

Etilenin Okten-1 ile Kopolimerizasyonu için İyonik Sıvı Ligandlar İçeren Zirkonyum Komplekslerin Moleküler Modellemesi

Year 2023, , 58 - 66, 01.03.2023
https://doi.org/10.35414/akufemubid.1124430

Abstract

Bu makale, etilen kopolimerizasyonu için yeni kolayca hazırlanabilen zirkonyum içeren kompleks katalitik sistemlerin elde edilmesinin sonuçlarını ve teorik çalışmalarını sunmaktadır. "Aşılanmış" iyonik sıvı ligandları ile sentezlenen arilimin metal kompleksleri, aromatik çözücüler ortamında etilenin sıvı fazlı kopolimerizasyon işleminde test edilmiştir. Hazırlanan katalitik sistemlerin [bmim]BF4 ve [bmim] HSO4 gibi iyonik sıvılarla birlikte kullanılabileceği gösterilmiştir. Metilalüminyumoksan ve (C2H5)2AlCl gibi organoalüminyum bileşikleri kullanıldığında bu katalitik sistemler farklı termodinamik özellik, moleküler kütle dağılımı ve kristal yapıya sahip, lineer yüksek yoğunluklu PE karışımlarının oluşmasını sağlar. Bu katalitik sistemlerin, elde edilen ürünlerin yapısını ve bileşimini kontrol etmeye izin verdiği bulunmuştur. Organometalik katalizde, metal kompleksler içindeki ligandların, katalitik aktif merkezlerin oluşumunda önemli bir rol oynadığı bilinmektedir. Katalitik merkezlerin doğası da çeşitli yapılara sahip kopolimerlerin hazırlanmasında büyük etkiye sahiptir. Bu nedenle istenilen özelliklere sahip ürünlerin elde edilmesinde ligand seçimi çok önemli bir faktördür. Sentezlenen katalitik sistemlerin yapısal parametreleri HyperChem yazılımı (versiyon 8, Hypercube Inc.) kullanılarak araştırıldı. Aktivasyon enerjisi, dipol momenti, bağ açısı, bağ uzunluğu, HOMO ve LUMO orbitalleri hesaplanmıştır.

References

  • Azizov А.H., Аsаdov Z.H., Ahmadova G.A.,2010 Ionic liquids and their application. Edited by Tagiev D.B. Published by Baku- “Elm”, 555-578.
  • Azizov А.H., Khamiyev M.J., Khanmetov A.A., Alieva R.V., Aliyev B.M., Ahmedbekova S.F., 2015. Oligomerization of the ethylene in the presence of new heterogenized Zr-containing complex catalytic systems. European Chemical Bulletin, 4, 503-511
  • Azizov A.H., Aliyeva R.V., Bagirova Sh.R., Mamedova R.Z., Kalbaliyeva E.S., Azizbeili G.R., Khanmetov A.A., Guliyev B.V., 2008. Azerbaijan Patent, 2008 0048
  • Akhundova Z.A., Khanmetov A.A., Azizbeyli H.R., Bagirova Sh.R., 2019. Perspective fields of ionic liquid application. Science-technical journal, 2, 127-134
  • Ganbarli Z.A., 2022. New tandem catalytic systems for ethylene copolymerization with octene-1. PPOR, 23(3), 463-471.
  • Greer, A. J., Jacquemin, J., Hardacre C., 2020. Industrial Applications of Ionic Liquids. Molecules, 25(21), 5207.
  • Khamiyev M.J., Azizov A.H., Khanmetov A.A., Alieva R.V., 2017. Oligomerization of ethylene in the presence of heterogenized complex catalytic systems based on ionic liquid-type substituted zirconium phenolates. Applied organometallic chemistry, 31, 1-9.
  • Khamiyev M.J., Azizov A.H., Khanmetov A.A., Alieva R.V., Mammadov A.M., 2016. Synthesis and investigation of zirconium complexes with "grafted" ionic - liquid type containing amino- and iminohydrochloride ligands. Azerbaijan Chemical Journal, 1, 54-59.
  • Mao H., Yu H., Chen J., Liao ., 2013. Biphasic catalysis using amphiphilic polyphenols-chelated noble metals as highly active and selective catalysts. Scientific Reports, 3, 2226.
  • Meindersma G.W., Quijada-Maldonado E., Aelmans T.A.M., Gutierrez-Hernandez J.P., de Haan A.B., 2012. Ionic Liquids in Extractive Distillation of Ethanol/Water: From Laboratory to Pilot Plant, in: Ionic liquids: Science and Applications, Edited by Visser A.E., Bridges N.J., Rogers R.D. ACS Symposium Series, 239-257.
  • Qanbarli Z., Khanmetov A., Azizbeyli H., Khamiyev M., 2020. Polymerization of ethylene in the presence of various ligand organometallic catalytic systems. Asian Journal of Physical and Chemical Sciences, 8, 31-40.
  • Reis H., Żuchowski P., Grubisic S., 2022. Editorial: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments. Frontiers in Chemistry, 10, 2296-2646.
  • https://www.intechopen.com, (13.06.2022)
  • http://www.hypercubeusa.com, (29.11.2011)
There are 14 citations in total.

Details

Primary Language English
Subjects Polymer Science and Technologies
Journal Section Articles
Authors

Zeynab Qanbarli 0000-0003-4227-0992

Hamide Azizbeyli 0000-0002-5341-6750

Matlab Khamiyev 0000-0002-2761-3419

Xayala Seidova 0000-0002-7242-4262

Yeter Babashova 0000-0001-6487-1532

Publication Date March 1, 2023
Submission Date June 3, 2022
Published in Issue Year 2023

Cite

APA Qanbarli, Z., Azizbeyli, H., Khamiyev, M., Seidova, X., et al. (2023). Molecular Modelling of Ionic Liquid Ligands based Zirconium Complexes for Ethylene Copolymerization with Octene-1. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi, 23(1), 58-66. https://doi.org/10.35414/akufemubid.1124430
AMA Qanbarli Z, Azizbeyli H, Khamiyev M, Seidova X, Babashova Y. Molecular Modelling of Ionic Liquid Ligands based Zirconium Complexes for Ethylene Copolymerization with Octene-1. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi. March 2023;23(1):58-66. doi:10.35414/akufemubid.1124430
Chicago Qanbarli, Zeynab, Hamide Azizbeyli, Matlab Khamiyev, Xayala Seidova, and Yeter Babashova. “Molecular Modelling of Ionic Liquid Ligands Based Zirconium Complexes for Ethylene Copolymerization With Octene-1”. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi 23, no. 1 (March 2023): 58-66. https://doi.org/10.35414/akufemubid.1124430.
EndNote Qanbarli Z, Azizbeyli H, Khamiyev M, Seidova X, Babashova Y (March 1, 2023) Molecular Modelling of Ionic Liquid Ligands based Zirconium Complexes for Ethylene Copolymerization with Octene-1. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi 23 1 58–66.
IEEE Z. Qanbarli, H. Azizbeyli, M. Khamiyev, X. Seidova, and Y. Babashova, “Molecular Modelling of Ionic Liquid Ligands based Zirconium Complexes for Ethylene Copolymerization with Octene-1”, Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi, vol. 23, no. 1, pp. 58–66, 2023, doi: 10.35414/akufemubid.1124430.
ISNAD Qanbarli, Zeynab et al. “Molecular Modelling of Ionic Liquid Ligands Based Zirconium Complexes for Ethylene Copolymerization With Octene-1”. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi 23/1 (March 2023), 58-66. https://doi.org/10.35414/akufemubid.1124430.
JAMA Qanbarli Z, Azizbeyli H, Khamiyev M, Seidova X, Babashova Y. Molecular Modelling of Ionic Liquid Ligands based Zirconium Complexes for Ethylene Copolymerization with Octene-1. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi. 2023;23:58–66.
MLA Qanbarli, Zeynab et al. “Molecular Modelling of Ionic Liquid Ligands Based Zirconium Complexes for Ethylene Copolymerization With Octene-1”. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi, vol. 23, no. 1, 2023, pp. 58-66, doi:10.35414/akufemubid.1124430.
Vancouver Qanbarli Z, Azizbeyli H, Khamiyev M, Seidova X, Babashova Y. Molecular Modelling of Ionic Liquid Ligands based Zirconium Complexes for Ethylene Copolymerization with Octene-1. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi. 2023;23(1):58-66.


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