Synthesis and comparative investigations of DFT/B3LYP, B3PW91, CAM-B3LYP and HSEH1PBE methods applied to molecular structure, spectroscopic analysis, electronic properties of a novel hydrazone having triazole and pyrazole moiety

In this study, we report the synthesis of a novel compound, 4-(((5-(naphthalen-2-yloxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)amino)-5-propyl-4H-1,2,4-triazole-3-thione (7b), which crystallizes in a triclinic system with a P1̄ space group. The molecular structure was confirmed by single crysta...

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Hauptverfasser:	B.N. Lakshminarayana, N.R. Sreenatha, C.L. Sharath, D.V. Geetha, N. Shivakumar, K. Balakrishna
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	Elsevier 2025-03-01
Schriftenreihe:	Results in Chemistry
Schlagworte:	Single crystal XRD HOMO-LUMO Chemical shift (1H & 13C) RDG & IRI Molecular docking
Online-Zugang:	http://www.sciencedirect.com/science/article/pii/S2211715625000888
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