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Synthesis, Characterization, X-Ray Structure, and Conformation DFT Calculation of a Carbohydrazide Derivative

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Abstract

The synthesis and characterization of a new Carbonic dihydrazide, bis[2-(hydroxyimino)-1-methylpropylidene] is described. The compound was characterized by NMR (1H, 13C), high-resolution mass spectrometry and X-ray diffraction. We observed the ligand with anti-trans conformation in solid state and symmetric (C2) conformer in solution. The relative energies of the conformers were calculated, using the density functional theory (DFT) to determine their relative stability. Both the single-crystal and calculated structures indicate that the asymmetric conformer is the most stable conformer in the absence of solvent.

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Acknowledgements

This research was financially supported by CONACYT (Grant: 240011). M. I. R. thanks for scholarship from CONACYT.

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Authors and Affiliations

  1. Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, Ciudad Universitaria, 66451, Nuevo León, Mexico

    Marisol Ibarra-Rodríguez, Blanca M. Muñoz-Flores, Jesús Lara-Cerón & Víctor M. Jiménez Pérez

  2. Departamento de Química, Centro de Investigación y de Estudios Avanzados del IPN, A. P. 14-740, C. P. 07000, D. F., Mexico, Mexico

    Rosa Santillán & María E. Ochoa

  3. Centro de Investigación en Materiales Avanzados, S.C., Alianza Norte 202, PIIT, Carretera Monterrey-Aeropuerto Km. 10, C. P. 66628, Apodaca, Nuevo León, Mexico

    Mario Sánchez

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  1. Marisol Ibarra-Rodríguez
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  2. Blanca M. Muñoz-Flores
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  3. Jesús Lara-Cerón
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  4. Rosa Santillán
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  5. María E. Ochoa
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  7. Víctor M. Jiménez Pérez
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Corresponding author

Correspondence to Víctor M. Jiménez Pérez.

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Ibarra-Rodríguez, M., Muñoz-Flores, B.M., Lara-Cerón, J. et al. Synthesis, Characterization, X-Ray Structure, and Conformation DFT Calculation of a Carbohydrazide Derivative. J Chem Crystallogr 49, 92–97 (2019). https://doi.org/10.1007/s10870-018-0740-4

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  • DOI: https://doi.org/10.1007/s10870-018-0740-4

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