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Synthesis, Molecular Structure and Quantum Chemical Studies of N-(2-Fluorophenyl)-1-(5-Nitrothiophen-2-yl)methanimine

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Abstract

N-(2-Fluorophenyl)-1-(5-nitrothiophen-2-yl)methanimine has been synthesized and characterized by single-crystal X-ray determination. Molecular geometry from X-ray determination of the title compound have been compared using the Hartree-Fock (HF) and density functional theory (B3LYP) method with 6-311++G(d,p) basis set. Calculated results show that density functional theory (DFT) at B3LYP/6-311++G(d,p) level can well reproduce the structure of the title compound. Besides, Mulliken atomic charges, molecular electrostatic potential, and chemical reactivity descriptors (chemical hardess, chemical softness, electronegativity) were also predicted theoretically.

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Funding

This study was supported financially by the Research Centre of Amasya University (project no. FMB-BAP 18-0343).

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Authors and Affiliations

  1. Department of Physics, Faculty of Arts and Sciences, Amasya University, 05100, Amasya, Turkey

    Hasan Tanak & Şadiye Karataş

  2. Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, Samsun, Turkey

    Seher Meral & Ayşen Alaman Ağar

Authors
  1. Hasan Tanak
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  2. Şadiye Karataş
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  3. Seher Meral
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  4. Ayşen Alaman Ağar
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Correspondence to Hasan Tanak.

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Hasan Tanak, Karataş, Ş., Meral, S. et al. Synthesis, Molecular Structure and Quantum Chemical Studies of N-(2-Fluorophenyl)-1-(5-Nitrothiophen-2-yl)methanimine. Crystallogr. Rep. 65, 1212–1216 (2020). https://doi.org/10.1134/S106377452007024X

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  • DOI: https://doi.org/10.1134/S106377452007024X

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