5-Nitro-1h-İndol-2,3-Dion-3-(N- Feniltiyosemikarbazon) molekülünün infrared spektroskopisi ve teorik incelenmesi

Seda Sağdınç, Fatma Kandemirli, Nilgün Karalı, Anatholy Dimoglo

Öz


Bu çalışmada, 5-nitro-1H-indol-2,3-dion-3-(N-feniltiyosemikarbazon) (A) molekülünün yapısal ve elektronik özellikleri, ab initio RHF metodu ve yoğunluk fonksiyoneli B3LYP metodu (DFT) ile STO-3G, 3-21G, 6-31G, 6-31G(d), 6-31G(d,p) taban kümeleri kullanılarak incelenmiştir. A molekülünün tam bir infrared spektral analizi şekillendirilmiştir. Molekülün gözlenen frekansları, teorik olarak RHF/6-31G(d,p) metodu ile hesaplanan değerleri ile karşılaştırılmıştır. İşaretlemeler grup frekansları, band şiddetleri, benzer moleküller ve teorik hesaplama sonuçları temel alınarak yapılmıştır.


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