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Theoretical and Experimental Investigations on Molecular Structure, IR, NMR Spectra and HOMO-LUMO Analysis of 4-Methoxy-N-(3-Phenylallylidene) Aniline

Received: 19 April 2014     Accepted: 4 May 2014     Published: 20 May 2014
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Abstract

In this study, 4-Methoxy-N-(3-phenylallylidene) aniline has been synthesized and characterized by FTIR and NMR spectroscopic techniques. The optimized geometrical structure, vibrational frequencies and NMR shifts of title molecule were obtained by using ab initio HF and density functional method (B3LYP) with 6-31G* basis set. The experimental and calculated geometrical parameters were compared with each other. The calculated infrared (IR) and NMR data were compared with experimental values using HF and B3LYP/6-31G* level of theory. It was found to be a good correlation between experimental and calculated data. In addition, HOMO and LUMO analysis of title molecule were calculated using corresponding methods with 6-31G* basis set. The calculated HOMO-LUMO energies were used to calculate some properties of title molecule.

Published in American Journal of Physical Chemistry (Volume 3, Issue 2)
DOI 10.11648/j.ajpc.20140302.13
Page(s) 19-25
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2014. Published by Science Publishing Group

Keywords

4-Methoxy-N-(3-Phenylallylidene) Aniline, B3LYP, Hartree–Fock, IR and NMR Spectra, HOMO-LUMO

References
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Cite This Article
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    Kürşat Efil, Yunus Bekdemir. (2014). Theoretical and Experimental Investigations on Molecular Structure, IR, NMR Spectra and HOMO-LUMO Analysis of 4-Methoxy-N-(3-Phenylallylidene) Aniline. American Journal of Physical Chemistry, 3(2), 19-25. https://doi.org/10.11648/j.ajpc.20140302.13

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    ACS Style

    Kürşat Efil; Yunus Bekdemir. Theoretical and Experimental Investigations on Molecular Structure, IR, NMR Spectra and HOMO-LUMO Analysis of 4-Methoxy-N-(3-Phenylallylidene) Aniline. Am. J. Phys. Chem. 2014, 3(2), 19-25. doi: 10.11648/j.ajpc.20140302.13

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    AMA Style

    Kürşat Efil, Yunus Bekdemir. Theoretical and Experimental Investigations on Molecular Structure, IR, NMR Spectra and HOMO-LUMO Analysis of 4-Methoxy-N-(3-Phenylallylidene) Aniline. Am J Phys Chem. 2014;3(2):19-25. doi: 10.11648/j.ajpc.20140302.13

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  • @article{10.11648/j.ajpc.20140302.13,
      author = {Kürşat Efil and Yunus Bekdemir},
      title = {Theoretical and Experimental Investigations on Molecular Structure, IR, NMR Spectra and HOMO-LUMO Analysis of 4-Methoxy-N-(3-Phenylallylidene) Aniline},
      journal = {American Journal of Physical Chemistry},
      volume = {3},
      number = {2},
      pages = {19-25},
      doi = {10.11648/j.ajpc.20140302.13},
      url = {https://doi.org/10.11648/j.ajpc.20140302.13},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpc.20140302.13},
      abstract = {In this study, 4-Methoxy-N-(3-phenylallylidene) aniline has been synthesized and characterized by FTIR and NMR spectroscopic techniques. The optimized geometrical structure, vibrational frequencies and NMR shifts of title molecule were obtained by using ab initio HF and density functional method (B3LYP) with 6-31G* basis set. The experimental and calculated geometrical parameters were compared with each other. The calculated infrared (IR) and NMR data were compared with experimental values using HF and B3LYP/6-31G* level of theory. It was found to be a good correlation between experimental and calculated data. In addition, HOMO and LUMO analysis of title molecule were calculated using corresponding methods with 6-31G* basis set. The calculated HOMO-LUMO energies were used to calculate some properties of title molecule.},
     year = {2014}
    }
    

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    T1  - Theoretical and Experimental Investigations on Molecular Structure, IR, NMR Spectra and HOMO-LUMO Analysis of 4-Methoxy-N-(3-Phenylallylidene) Aniline
    AU  - Kürşat Efil
    AU  - Yunus Bekdemir
    Y1  - 2014/05/20
    PY  - 2014
    N1  - https://doi.org/10.11648/j.ajpc.20140302.13
    DO  - 10.11648/j.ajpc.20140302.13
    T2  - American Journal of Physical Chemistry
    JF  - American Journal of Physical Chemistry
    JO  - American Journal of Physical Chemistry
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    EP  - 25
    PB  - Science Publishing Group
    SN  - 2327-2449
    UR  - https://doi.org/10.11648/j.ajpc.20140302.13
    AB  - In this study, 4-Methoxy-N-(3-phenylallylidene) aniline has been synthesized and characterized by FTIR and NMR spectroscopic techniques. The optimized geometrical structure, vibrational frequencies and NMR shifts of title molecule were obtained by using ab initio HF and density functional method (B3LYP) with 6-31G* basis set. The experimental and calculated geometrical parameters were compared with each other. The calculated infrared (IR) and NMR data were compared with experimental values using HF and B3LYP/6-31G* level of theory. It was found to be a good correlation between experimental and calculated data. In addition, HOMO and LUMO analysis of title molecule were calculated using corresponding methods with 6-31G* basis set. The calculated HOMO-LUMO energies were used to calculate some properties of title molecule.
    VL  - 3
    IS  - 2
    ER  - 

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Author Information
  • Canik Ba?ar? University, Faculty of Arts and Sciences, Department of Molecular Biology and Genetics, 55080-Samsun, Turkey

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