Vibrational, geometrical and HOMO/LUMO/MEP analyses by using DFT/B3LYP and DFT/M06-2X methods: 3-Amino-1,2,4-triazole

Abstract

The theoretically calculated modes and optimized structure parameters of 3-amino-1,2,4-triazole have been computed with Density Functional Theory (for two important methods) by using 6-311++G(d,p) basis level. We have calculated all data by using Gaussian 09W. The theoretical structure values and vibrational frequencies of investigated compound have been found to be consistent with the experimental values. It was concluded that the optimized molecular geometric parameters (bond lengths and bond angles) and theoretical frequencies are slightly deviated from the experimental values. Because, in theoretical calculations we have assumed that isolated molecule is in gas phase. But in experiments in fact, molecule is solid phase. So, inter- and intra-molecular interactions have been isolated from real situation. In summary, this study will provide support in future spectroscopic and other related studies.

Keywords

• Triazole
• IR
• Vibration
• DFT

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

Öz

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. İncelenen bileşiğin titreşimsel frekans ve teorik yapı değerlerinin deneysel değerlerle tutarlı sonuçlar verdiği gözlendi. Optimize geometrik parametrelerin (bağ uzunlukları ve bağ açıları) ve hesaplanmış frenkansların deneysel değerlerden biraz saptığını sonucuna varabiliriz. Çünkü teorik hesaplamalarda, gaz fazında izole bir molekül olduğunu farz ederiz. Fakat deneylerde gerçekte molekül katı fazdadır. Bu nedenle iç ve moleküller arası etkileşmeler gerçek durumdan izoledir. Özet olarak, bu çalışma gelecekteki spektroskopi ve diğer ilgili çalışmalara destek sağlayacaktır.

Anahtar Kelimeler

• Triazol
• IR
• Titreşim
• DFT

Kaynakça

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