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

Zeynab Qanbarli; Hamide Azizbeyli; Matlab Khamiyev; Xayala Seidova; Yeter Babashova

Makale detayları

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

Yazarlar:

Zeynab Qanbarli | Hamide Azizbeyli | Matlab Khamiyev | Xayala Seidova | Yeter Babashova

Yayıncı:

Afyon Kocatepe University

Ana Başlıklar:

Polimer Bilimi ve Teknolojileri

Dergi:

Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi Vol.23 Issue 1, pp.58-66

Belge Tipi:

Makale

Yayın Tarihi:

1/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001284423

pISSN:

2149-3367

Anahtar kelimeler:

Özet:

 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 bmimBF4 and bmim HSO4. Using of organoaluminum compounds such as methylaluminiumoxane and C2H52AlCl, 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 copolymers 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.

 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 bmimBF4 and bmim HSO4. Using of organoaluminum compounds such as methylaluminiumoxane and C2H52AlCl, 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 copolymers 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.

 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 bmimBF4 and bmim HSO4. Using of organoaluminum compounds such as methylaluminiumoxane and C2H52AlCl, 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 copolymers 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.

 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 bmimBF4 ve bmim HSO4 gibi iyonik sıvılarla birlikte kullanılabileceği gösterilmiştir. Metilalüminyumoksan ve C2H52AlCl 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.

Makale detayları

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

Yazarlar:

Zeynab Qanbarli | Hamide Azizbeyli | Matlab Khamiyev | Xayala Seidova | Yeter Babashova

Yayıncı:

Afyon Kocatepe University

Ana Başlıklar:

Polimer Bilimi ve Teknolojileri

Dergi:

Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi Vol.23 Issue 1, pp.58-66

Belge Tipi:

Makale

Yayın Tarihi:

1/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001284423

pISSN:

2149-3367

ethylene

polymerization

ionic liquids

metal complex

polyethylene

etilen

polimerizasyon

iyonik sıvılar

metal kompleks

polietilen

Sayı

Makale detayları

Yazarlar: Zeynab Qanbarli | Hamide Azizbeyli | Matlab Khamiyev | Xayala Seidova | Yeter Babashova

Yayıncı: Afyon Kocatepe University

Ana Başlıklar: Polimer Bilimi ve Teknolojileri

Dergi: Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi Vol.23 Issue 1, pp.58-66

Belge Tipi: Makale

Yayın Tarihi: 1/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001284423

pISSN: 2149-3367

Sayı

Yazarlar:

Zeynab Qanbarli | Hamide Azizbeyli | Matlab Khamiyev | Xayala Seidova | Yeter Babashova

Yayıncı:

Afyon Kocatepe University

Ana Başlıklar:

Polimer Bilimi ve Teknolojileri

Dergi:

Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi Vol.23 Issue 1, pp.58-66

Belge Tipi:

Makale

Yayın Tarihi:

1/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001284423

pISSN:

2149-3367