Molecular structure simulation of (E)-2-(butan-2-ylidene) hydrazinecarbothioamide using the DFT approach, and antioxidant potential assessment of its complexes

Molecular structure simulation of (E)-2-(butan-2-ylidene) hydrazinecarbothioamide using the DFT approach, and antioxidant potential assessment of its complexes

The molecular structure of (E)-2-(butan-2-ylidene)hydrazinecarbothiomide (2-butanone thiosemicarbazone) was validated by density functional theory (DFT) calculations. The characterization of the ligand was done using various spectroscopic techniques. Four transition metal complexes were prepared wit...

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Bibliographic Details
Main Authors: Tahmeena Khan, Iqbal Azad, Rumana Ahmad, Alfred J. Lawrence, Mohammad Azam, Saikh Mohammad Wabaidur, Saud I. Al-Resayes, Saman Raza, Abdul Rahman Khan
Format: Article
Language:English
Published: Elsevier 2021-03-01
Series:Journal of King Saud University: Science
Subjects:
Gaussian
Optimization
Quantum
Mechanics
Thiosemicarbazone
Antioxidant
Online Access:http://www.sciencedirect.com/science/article/pii/S1018364720304262

Internet

http://www.sciencedirect.com/science/article/pii/S1018364720304262

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