Global Reaktiflik Parametreleri ve Bazı Spektral Sonuçlarla Polipropilenin Zincir Uzunluğuna Bağlı Kimyasal Reaktifliği
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; EHOMO, ELUMO, ELUMO - EHOMO 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; EHOMO, ELUMO, energy gap between ELUMO and EHOMO, 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.
Anahtar Kelimeler:
Polipropilen, Zincir uzunluğu, Global parametreler, Spektrum, DFT
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- Yayın Aralığı: Yılda 3 Sayı
- Başlangıç: 2006
- Yayıncı: Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi
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