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

Year 2018, Volume: 24 Issue: 7, 1272 - 1277, 28.12.2018

Yusuf Sert

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

Abstract

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.

Keywords

Triazol, IR, Titreşim, DFT

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