DFT/B3LYP ve DFT/M06-2X metotları ile titreşimsel, geometriksel ve HOMO/LUMO/MEP analizleri: 3-Amino-1,2,4-triazole

DFT/B3LYP ve DFT/M06-2X metotları ile titreşimsel, geometriksel ve HOMO/LUMO/MEP analizleri: 3-Amino-1,2,4-triazole

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3-amino-1,2,4-triazole molekülünün teorik olarak hesaplanmış modları ve optimize yapı parametreleri (bağ uzunlukları ve bağ açıları) DFT-Yoğunluk Fonksiyon Teorisi (2 önemli metot için) 6-311++G(d,p) baz setini kullanarak hesaplandı. Tüm verilerimizi Gaussian 09W programını kullanarak hesapladık. İn...

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Bibliographic Details
Main Author:	Yusuf SERT
Format:	Article
Language:	English
Published:	Pamukkale University 2018-12-01
Series:	Pamukkale University Journal of Engineering Sciences
Subjects:	triazole ir vibration dft triazol titreşim
Online Access:	https://dergipark.org.tr/tr/pub/pajes/issue/41410/504286?publisher=pamukkale

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