Density Functional Theory on the Polymerization of Diaminofluorene

Fuad A. Asswadi; Ali H. Aldhamri; Fathy A. Abeed

doi:doi:10.11648/j.sjc.20150302.11

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Density Functional Theory on the Polymerization of Diaminofluorene

Fuad A. Asswadi, Ali H. Aldhamri, Fathy A. Abeed

Published in Science Journal of Chemistry (Volume 3, Issue 2)

Received: 21 January 2015 Accepted: 6 February 2015 Published: 2 March 2015

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Abstract

Density- functional theory (DFT) calculations on 2,7-diaminofluorene in order to understand the various possible mechanisms of growth, there are two possible mechanisms on it which involve the coupling of cationic radicals with another cationic radical or with a neutral oligomer. The electrochemical properties of this oligomer is understood, but until now there is very little known about the nature of the intermediates and the transition states leading to polymerization. The initial oxidation, forming stable intermediates, releasing protons and further oxidations are studied in terms of the charges distributions, energies changes in the geometry and vibrational frequencies have been calculated using DFT (B3LYP). Dramatic differences have been observed in the infrared band intensities of the cations compared to their neutral parents. Hydrogen bonding between DAF molecules in the crystal structure the direct comparison of theoretical calculations with experiment, so Hartree-Fock (HF) and Becke-Perdew density-functional theory (DFT) calculations are used as benchmarks for the semiempirical and molecular mechanics results.

Published in	Science Journal of Chemistry (Volume 3, Issue 2)
DOI	10.11648/j.sjc.20150302.11
Page(s)	18-22
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), 2015. Published by Science Publishing Group

Keywords

DFT, HF, Mechanism, Oligofluorene

References

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APA Style

Fuad A. Asswadi, Ali H. Aldhamri, Fathy A. Abeed. (2015). Density Functional Theory on the Polymerization of Diaminofluorene. Science Journal of Chemistry, 3(2), 18-22. https://doi.org/10.11648/j.sjc.20150302.11

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ACS Style

Fuad A. Asswadi; Ali H. Aldhamri; Fathy A. Abeed. Density Functional Theory on the Polymerization of Diaminofluorene. Sci. J. Chem. 2015, 3(2), 18-22. doi: 10.11648/j.sjc.20150302.11

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AMA Style

Fuad A. Asswadi, Ali H. Aldhamri, Fathy A. Abeed. Density Functional Theory on the Polymerization of Diaminofluorene. Sci J Chem. 2015;3(2):18-22. doi: 10.11648/j.sjc.20150302.11

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@article{10.11648/j.sjc.20150302.11,
  author = {Fuad A. Asswadi and Ali H. Aldhamri and Fathy A. Abeed},
  title = {Density Functional Theory on the Polymerization of Diaminofluorene},
  journal = {Science Journal of Chemistry},
  volume = {3},
  number = {2},
  pages = {18-22},
  doi = {10.11648/j.sjc.20150302.11},
  url = {https://doi.org/10.11648/j.sjc.20150302.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20150302.11},
  abstract = {Density- functional theory (DFT) calculations on 2,7-diaminofluorene in order to understand the various possible mechanisms of growth, there are two possible mechanisms on it which involve the coupling of cationic radicals with another cationic radical or with a neutral oligomer. The electrochemical properties of this oligomer is understood, but until now there is very little known about the nature of the intermediates and the transition states leading to polymerization. The initial oxidation, forming stable intermediates, releasing protons and further oxidations are studied in terms of the charges distributions, energies changes in the geometry and vibrational frequencies have been calculated using DFT (B3LYP). Dramatic differences have been observed in the infrared band intensities of the cations compared to their neutral parents. Hydrogen bonding between DAF molecules in the crystal structure the direct comparison of theoretical calculations with experiment, so Hartree-Fock (HF) and Becke-Perdew density-functional theory (DFT) calculations are used as benchmarks for the semiempirical and molecular mechanics results.},
 year = {2015}
}

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TY  - JOUR
T1  - Density Functional Theory on the Polymerization of Diaminofluorene
AU  - Fuad A. Asswadi
AU  - Ali H. Aldhamri
AU  - Fathy A. Abeed
Y1  - 2015/03/02
PY  - 2015
N1  - https://doi.org/10.11648/j.sjc.20150302.11
DO  - 10.11648/j.sjc.20150302.11
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 18
EP  - 22
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20150302.11
AB  - Density- functional theory (DFT) calculations on 2,7-diaminofluorene in order to understand the various possible mechanisms of growth, there are two possible mechanisms on it which involve the coupling of cationic radicals with another cationic radical or with a neutral oligomer. The electrochemical properties of this oligomer is understood, but until now there is very little known about the nature of the intermediates and the transition states leading to polymerization. The initial oxidation, forming stable intermediates, releasing protons and further oxidations are studied in terms of the charges distributions, energies changes in the geometry and vibrational frequencies have been calculated using DFT (B3LYP). Dramatic differences have been observed in the infrared band intensities of the cations compared to their neutral parents. Hydrogen bonding between DAF molecules in the crystal structure the direct comparison of theoretical calculations with experiment, so Hartree-Fock (HF) and Becke-Perdew density-functional theory (DFT) calculations are used as benchmarks for the semiempirical and molecular mechanics results.
VL  - 3
IS  - 2
ER  -

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Author Information

Fuad A. Asswadi

Laboratory of Electrochemistry, Chemistry Department, Faculty of Science, Ibb University, Ibb, Yemen
Ali H. Aldhamri

Laboratory of Electrochemistry, Chemistry Department, Faculty of Science, Ibb University, Ibb, Yemen
Fathy A. Abeed

Laboratory of Electrochemistry, Chemistry Department, Faculty of Science, Ibb University, Ibb, Yemen

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APA Style

Fuad A. Asswadi, Ali H. Aldhamri, Fathy A. Abeed. (2015). Density Functional Theory on the Polymerization of Diaminofluorene. Science Journal of Chemistry, 3(2), 18-22. https://doi.org/10.11648/j.sjc.20150302.11

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ACS Style

Fuad A. Asswadi; Ali H. Aldhamri; Fathy A. Abeed. Density Functional Theory on the Polymerization of Diaminofluorene. Sci. J. Chem. 2015, 3(2), 18-22. doi: 10.11648/j.sjc.20150302.11

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AMA Style

Fuad A. Asswadi, Ali H. Aldhamri, Fathy A. Abeed. Density Functional Theory on the Polymerization of Diaminofluorene. Sci J Chem. 2015;3(2):18-22. doi: 10.11648/j.sjc.20150302.11

Copy | Download

@article{10.11648/j.sjc.20150302.11,
  author = {Fuad A. Asswadi and Ali H. Aldhamri and Fathy A. Abeed},
  title = {Density Functional Theory on the Polymerization of Diaminofluorene},
  journal = {Science Journal of Chemistry},
  volume = {3},
  number = {2},
  pages = {18-22},
  doi = {10.11648/j.sjc.20150302.11},
  url = {https://doi.org/10.11648/j.sjc.20150302.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20150302.11},
  abstract = {Density- functional theory (DFT) calculations on 2,7-diaminofluorene in order to understand the various possible mechanisms of growth, there are two possible mechanisms on it which involve the coupling of cationic radicals with another cationic radical or with a neutral oligomer. The electrochemical properties of this oligomer is understood, but until now there is very little known about the nature of the intermediates and the transition states leading to polymerization. The initial oxidation, forming stable intermediates, releasing protons and further oxidations are studied in terms of the charges distributions, energies changes in the geometry and vibrational frequencies have been calculated using DFT (B3LYP). Dramatic differences have been observed in the infrared band intensities of the cations compared to their neutral parents. Hydrogen bonding between DAF molecules in the crystal structure the direct comparison of theoretical calculations with experiment, so Hartree-Fock (HF) and Becke-Perdew density-functional theory (DFT) calculations are used as benchmarks for the semiempirical and molecular mechanics results.},
 year = {2015}
}

Copy | Download

TY  - JOUR
T1  - Density Functional Theory on the Polymerization of Diaminofluorene
AU  - Fuad A. Asswadi
AU  - Ali H. Aldhamri
AU  - Fathy A. Abeed
Y1  - 2015/03/02
PY  - 2015
N1  - https://doi.org/10.11648/j.sjc.20150302.11
DO  - 10.11648/j.sjc.20150302.11
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 18
EP  - 22
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20150302.11
AB  - Density- functional theory (DFT) calculations on 2,7-diaminofluorene in order to understand the various possible mechanisms of growth, there are two possible mechanisms on it which involve the coupling of cationic radicals with another cationic radical or with a neutral oligomer. The electrochemical properties of this oligomer is understood, but until now there is very little known about the nature of the intermediates and the transition states leading to polymerization. The initial oxidation, forming stable intermediates, releasing protons and further oxidations are studied in terms of the charges distributions, energies changes in the geometry and vibrational frequencies have been calculated using DFT (B3LYP). Dramatic differences have been observed in the infrared band intensities of the cations compared to their neutral parents. Hydrogen bonding between DAF molecules in the crystal structure the direct comparison of theoretical calculations with experiment, so Hartree-Fock (HF) and Becke-Perdew density-functional theory (DFT) calculations are used as benchmarks for the semiempirical and molecular mechanics results.
VL  - 3
IS  - 2
ER  -

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