Structure and IR Spectra of 3(5)-Aminopyrazoles and UV-Induced Tautomerization in Argon Matrix

Structure and IR Spectra of 3(5)-Aminopyrazoles and UV-Induced Tautomerization in Argon Matrix

The prototropic tautomerism in 3(5)-aminopyrazoles was investigated by matrix isolation infrared (IR) spectroscopy, supported by DFT(B3LYP)/6-311++G(d,p) calculations. In consonance with the experimental data, the calculations predict tautomer 3-aminopyrazole (3AP) to be more stable than the 5-amino...

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Bibliographic Details
Main Authors: Alina Secrieru, Susy Lopes, Maria L. S. Cristiano, Rui Fausto
Format: Article
Language:English
Published: MDPI AG 2021-07-01
Series:Molecules
Subjects:
3(5)-aminopyrazoles
UV-induced phototautomerism
matrix isolation
infrared spectroscopy
DFT and TD-DFT calculations
anharmonic frequencies
Online Access:https://www.mdpi.com/1420-3049/26/14/4299

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https://www.mdpi.com/1420-3049/26/14/4299

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