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

Year 2018, Volume: 13 Issue: 1, 19 - 27, 31.05.2018

Tuğçe Akın Fatih Ucun , Ahmet Tokatlı

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

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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