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 |
4-Methoxy-N-(3-Phenylallylidene) Aniline, B3LYP, Hartree–Fock, IR and NMR Spectra, HOMO-LUMO
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APA Style
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
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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Download@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}
}
TY - JOUR 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 SP - 19 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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