Global Reaktiflik Parametreleri ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği

Tuğçe Akın; Fatih Ucun; Ahmet Tokatlı

doi:10.29233/sdufeffd.412209

Global Reaktiflik Parametreleri ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği

Abstract

Özet: Bu çalışmada polipropilenin zincir uzunluğuna (n) bağlı olarak kimyasal reaktifliği ya da kararlılığı, global reaktiflik parametreleri ve bazı spektral sonuçlar yardımıyla araştırıldı. Bu maksatla, molekülün optimizasyonları (n=1-12) B3LYP/6–311++G(d,p) seviyesinde yapıldıktan sonra global reaktiflik parametreleri yani; E_HOMO, E_LUMO,E_LUMO- E_HOMO enerji farkı, iyonlaşma enerjisi, elektron ilgisi, kimyasal potansiyel, elektronegatiflik, sertlik, yumuşaklık, elektrofilisiti ve nükleofilisiti indeks değerleri ve spektral sonuçlar yani; IR, ¹H NMR ve ¹³C NMR spektrumları hesaplanarak yorumlandı. Molekülün reaktifliğinin zincir uzunluğuna bağlı olarak artığı fakat n=10’dan sonra hemen hemen sabit kaldığı görüldü. Bulunmuş bu zincir uzunluğunun bu molekülün kimyasal özelliklerinin teorik olarak araştırmada yeterli olduğu kanaatine varıldı.

Abstract: In the present study, the chemical reactivity or stability of polypropylene depending on the number of chain (n) were investigated via global reactivity parameters and some spectral results. In this context, after the geometry optimizations of the molecule (n=1-12) were carried out at B3LYP/6–311++G(d,p) level, the global reactivity parameters such as; E_HOMO, E_LUMO, energy gap between E_LUMO and E_HOMO, ionization enerjisi, electron affinity, chemical potential, electronegativity, hardness, softness, electrophilicity index and nucleophilicity index, and the spectral results such as; IR, ¹H NMR and ¹³C NMR have been calculated and commented. It was seen that its reactivity increases with increasing chain number but, become nearly constant after n=10. We have concluded this found chain number is enough to investigate its chemical properties as theoretical.

Keywords

Polipropilen,Zincir uzunluğu,Global parametreler,Spektrum,DFT

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Details

Primary Language

Turkish

Subjects

Metrology, Applied and Industrial Physics

Journal Section

Research Article

Authors

Tuğçe Akın This is me
Türkiye

Fatih Ucun

Ahmet Tokatlı ^*

Publication Date

May 31, 2018

Submission Date

April 3, 2018

Acceptance Date

May 10, 2018

Published in Issue

Year 2018 Volume: 13 Number: 1

DOI

https://doi.org/10.29233/sdufeffd.412209

IZ

https://izlik.org/JA68ES97SN

Cite

RIS / Bibtex

APA

Akın, T., Ucun, F., & Tokatlı, A. (2018). Global Reaktiflik Parametreleri ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği. Süleyman Demirel University Faculty of Arts and Science Journal of Science, 13(1), 19-27. https://doi.org/10.29233/sdufeffd.412209

AMA

1.Akın T, Ucun F, Tokatlı A. Global Reaktiflik Parametreleri ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği. Süleyman Demirel University Faculty of Arts and Science Journal of Science. 2018;13(1):19-27. doi:10.29233/sdufeffd.412209

Chicago

Akın, Tuğçe, Fatih Ucun, and Ahmet Tokatlı. 2018. “Global Reaktiflik Parametreleri Ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği”. Süleyman Demirel University Faculty of Arts and Science Journal of Science 13 (1): 19-27. https://doi.org/10.29233/sdufeffd.412209.

EndNote

Akın T, Ucun F, Tokatlı A (May 1, 2018) Global Reaktiflik Parametreleri ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği. Süleyman Demirel University Faculty of Arts and Science Journal of Science 13 1 19–27.

IEEE

[1]T. Akın, F. Ucun, and A. Tokatlı, “Global Reaktiflik Parametreleri ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği”, Süleyman Demirel University Faculty of Arts and Science Journal of Science, vol. 13, no. 1, pp. 19–27, May 2018, doi: 10.29233/sdufeffd.412209.

ISNAD

Akın, Tuğçe - Ucun, Fatih - Tokatlı, Ahmet. “Global Reaktiflik Parametreleri Ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği”. Süleyman Demirel University Faculty of Arts and Science Journal of Science 13/1 (May 1, 2018): 19-27. https://doi.org/10.29233/sdufeffd.412209.

JAMA

1.Akın T, Ucun F, Tokatlı A. Global Reaktiflik Parametreleri ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği. Süleyman Demirel University Faculty of Arts and Science Journal of Science. 2018;13:19–27.

MLA

Akın, Tuğçe, et al. “Global Reaktiflik Parametreleri Ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği”. Süleyman Demirel University Faculty of Arts and Science Journal of Science, vol. 13, no. 1, May 2018, pp. 19-27, doi:10.29233/sdufeffd.412209.

Vancouver

1.Tuğçe Akın, Fatih Ucun, Ahmet Tokatlı. Global Reaktiflik Parametreleri ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği. Süleyman Demirel University Faculty of Arts and Science Journal of Science. 2018 May 1;13(1):19-27. doi:10.29233/sdufeffd.412209