Theoretical Investigation of Szemaoenoid A with Abietane Skeletone
نویسندگان
چکیده
Önemli biyolojik aktiviteye sahip olan diterpenlerin yapısını analiz etmek ve kimyasal özellikleri hakkında öngörüde bulunabilmek amacıyla, abietan iskeletine Szemaoenoid A bileşiği teorik olarak incelenmiştir. Abietan bileşiğinin bağ uzunlukları, açıları, dihedral açıları 13C-NMR isotropik kayma değerleri, ab initio yoğunluk fonksiyoneli teorisi (YFT) yöntemleriyle hesaplanmıştır. Teorik sonuçların deneysel veriler ile korelasyonu, istatistiksel çalışmalarıyla belirlenmiştir. Titreşim analizleri, B3LYP/cc-pVDZ teori düzeyinde gerçekleştirilmiştir. Ayrıca ilgili bileşiğin elektronik yapıları (HOMO-LUMO MEP haritaları) Sınır moleküler orbitallerinin enerji değerlerini kullanarak, sınır orbital farkları, sertlik elektronegatiflik gibi parametreleri ortalama kararlılık gösterdiği reaktifliğe olduğu
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ژورنال
عنوان ژورنال: Süleyman demirel üniversitesi fen-edebiyat fakültesi fen dergisi
سال: 2022
ISSN: ['1306-7575']
DOI: https://doi.org/10.29233/sdufeffd.704897