Bazı 1,4-dipolar siklo katılma reaksiyonlarının teorik yöntemlerle incelenmesi
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Dosyalar
Tarih
2008
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Yayıncı
Trakya Üniversitesi Fen Bilimleri Enstitüsü
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Bu çalışmada, 1,4-Dipolar siklo katılma reaksiyonları üzerinde yapılan teorik hesaplamalarla reaksiyondaki; reaktifler, ürünler, ara ürünler ve geçiş hali yapıları için enerji değerleri hesaplanarak reaksiyon gidişi ve mekanizması incelenmiştir. Bütün hesaplamalar, Gaussian 03 paket programıyla yapılmıştır. Yoğunluk Fonksiyonu Teorisinin kullandığı bu çalışmada, bütün moleküllerin enerji değerleri B3LYP/6-31G(d) seviyesinde yapılan hesaplamalarla bulunmuştur. Ayrıca kullanılan çözücü ve sıcaklık etkiside hesaplamalara eklenerek daha yüksek doğrulukla hesaplamalar yürütülmüştür.
In this study, 1,4-dipolar cyclo addition reactions were examined theoretically by calculating the energies of the starting compounds, reactants, adducts, transition state structures and the products of the reaction. All calculations were performed with the Gaussian 03 software package under the framework of Density Functional Theory. The B3LYP function was choosen in view of its effective performance for the systems involving organic compounds. At the B3LYP/6-31G(d) level, the relevant stationary points on the potential energy surface have been located by full geometry optimizations. Solvent effects have also been considered at the same Density Functional Theory level.
In this study, 1,4-dipolar cyclo addition reactions were examined theoretically by calculating the energies of the starting compounds, reactants, adducts, transition state structures and the products of the reaction. All calculations were performed with the Gaussian 03 software package under the framework of Density Functional Theory. The B3LYP function was choosen in view of its effective performance for the systems involving organic compounds. At the B3LYP/6-31G(d) level, the relevant stationary points on the potential energy surface have been located by full geometry optimizations. Solvent effects have also been considered at the same Density Functional Theory level.
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Anahtar Kelimeler
Kimya, Chemistry
