Abietan İskeletine Sahip Szemaoenoid A Molekülünün Teorik Olarak İncelenmesi

Önemli biyolojik aktiviteye sahip olan diterpenlerin yapısını analiz etmek ve kimyasal özellikleri hakkında öngörüde bulunabilmek amacıyla, abietan iskeletine sahip Szemaoenoid A bileşiği teorik olarak incelenmiştir. Abietan bileşiğinin bağ uzunlukları, bağ açıları, dihedral bağ açıları ve 13C-NMR isotropik kayma değerleri, ab initio ve yoğunluk fonksiyoneli teorisi (YFT) yöntemleriyle hesaplanmıştır. Teorik sonuçların deneysel veriler ile korelasyonu, istatistiksel analiz çalışmalarıyla belirlenmiştir. Titreşim analizleri, B3LYP/cc-pVDZ teori düzeyinde gerçekleştirilmiştir. Ayrıca ilgili bileşiğin elektronik yapıları (HOMO-LUMO ve MEP haritaları) teorik olarak incelenmiştir. Sınır moleküler orbitallerinin enerji değerlerini kullanarak, bileşiğin sınır moleküler orbital enerji farkları, kimyasal sertlik ve elektronegatiflik gibi parametreleri B3LYP/cc-pVDZ düzeyinde hesaplanmıştır. Szemaoenoid A bileşiğinin ortalama kimyasal kararlılık gösterdiği ve reaktifliğe sahip olduğu belirlenmiştir.

Anahtar Kelimeler:

Abietan, YFT, HF, NMR

Theoretical Investigation of Szemaoenoid A with Abietane Skeletone

In order to analyze the structure of diterpenes having significant biological activity and predict their chemical properties, the compound of Szemaoenoid A with an abietane skeleton has been examined theoretically. Bond lengths, bond angles, dihedral angles, and 13C-NMR isotropic shielding values were calculated with both ab initio and density functional theory (DFT) methods. The correlations between theoretical and experimental results were examined by statistical analysis works. Vibrational analyses were performed at the B3LYP/cc-pVDZ level of theory. Moreover, the electronic structure (HOMO-LUMO and MEP maps) of title compound was investigated theoretically. By using the energy values of frontier molecular orbitals, the parameters of Szemaoenoid A such as frontier molecular orbital energy differences, chemical hardness and electronegativity were calculated at the B3LYP/cc-pVDZ level. It has been deduced that Szemaoenoid A shows fair chemical stability and reactivity.

Keywords:

Abietane DFT, HF, NMR, IR,

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