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

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

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 vi...

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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:
triazol
ir
titreşim
dft
triazole
vibration
Online Access:https://dergipark.org.tr/tr/pub/pajes/issue/41410/504286

Internet

https://dergipark.org.tr/tr/pub/pajes/issue/41410/504286

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