The Influence of Moisture on the Electronic Properties of Monomer, Dimer, Trimer and Emeraldine Base Sodium Carboxymethyl Cellulose

Document Type : Original Article

Authors

1 Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt

2 Building Physics and Environment Institute, Housing & Building National Research Center (HBRC), 12311 Dokki, Giza, Egypt

3 Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622 Dokki, Giza, Egypt

Abstract

According to previous studies on moisture effect, it is stated that moisture enhances the electronic properties of polymeric materials. A theoretical study based on density functional theory calculations at B3LYP/3-21g* is performed for investigating the effect of moisture on sodium carboxymethyl cellulose (Na-CMC) as monomer, dimer, trimer and emeraldine base. Results indicated that due to moisture, TDM is increased while HOMO/LUMO band gap energy is decreased for the four proposed structures for Na-CMC. All results indicated that there is a change occurring in the electronic properties as a result of moisture. Furthermore, as a result of increasing the degree of polymerization, the total dipole moment (TDM) of Na-CMC is increased and equals 7.7141, 28.0388, 24.0199 and 38.3464 Debye for monomer Na-CMC, dimer Na-CMC, trimer Na-CMC and emeraldine base Na-CMC respectively. However, the highest occupied and the lowest unoccupied energy gap (HOMO/LUMO band gap energy) decreased and equals 0.9040, 0.3448, 0.1241 and 0.9021 eV for the same sequence. Additionally, the results of ESP study of all model molecules are in good agreement with the results of TDM and HOMO/LUMO band gap energy.

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Egyptian Journal of Chemistry
Volume 62, The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019
The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019
July 2019
Pages 39-56

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History

  • Receive Date: 28 February 2019
  • Revise Date: 14 May 2019
  • Accept Date: 28 May 2019

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