Share This Article:

Structure Analysis for Hydrate Models of Ethyleneimine Oligomer by Quantum Chemical Calculation

Abstract Full-Text HTML Download Download as PDF (Size:2564KB) PP. 60-68
DOI: 10.4236/pp.2010.12009    5,364 Downloads   9,089 Views   Citations

ABSTRACT

Structure analyses for hydrate models of ethyleneimine oligomer (5-mer as model of PEI) were investigated by quantum chemical calculations. Conformation energies and structures optimized for hydrate models of (ttt)5 and (tgt)5 conformers were examined. Hydrate ratio, h [h = H2O/N (mol)], was set from 0.5 to 2. In anhydrates, (tg+t)5 conformer was more stable (?1.8 kcal/m.u.) than (ttt)5. In hydrates, (ttt)5 conformers were more stable (?0.7 - ?4.3) than (tg+t)5. These results corresponded to experimental results that anhydrous linear PEI crystal changes from double helical to single planar chain in hydration process. Structures calculated for (ttt)5 agreed in those observed for hydrates of PEI. In all (tg+t)5 conformers, O???H bonds between waters were found with the decreases of N???H bonds between imino group and water. The O???H bonds in (tg+t)5 conformer resulted in its high chain torsion, and strongly related with instability and structure change (large swelling).

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

M. Kobayashi and H. Sato, "Structure Analysis for Hydrate Models of Ethyleneimine Oligomer by Quantum Chemical Calculation," Pharmacology & Pharmacy, Vol. 1 No. 2, 2010, pp. 60-68. doi: 10.4236/pp.2010.12009.

References

[1] Y. Chatani, T. Kobatake, H. Tadokoro and R. Tanaka, “Structure Studies of Poly(ethyleneimine). 2. Double- Stranded Helical Chain in the Anhydrate,” Macromolecules, Vol. 15, No. 1, 1982, pp. 170-176.
[2] Y. Chatani, T. Kobatake and H. Tadokoro, “Structure Studies of Poly(ethyleneimine). 3. Structural Characterization of Anhydrous and Hydrous States and Crystal Structure of the Hemihydrate,” Macromolecules, Vol. 16, No. 2, 1983, pp. 199-204.
[3] Y. Chatani, H. Tadokoro, T. Saegusa and H. Ikeda, “Structure Studies of Poly(ethyleneimine). 1. Structures of Two Hydrates of Poly(ethyleneimine): Sesquihydrate and Dihydrate,” Macromolecules, Vol. 14, No. 2, 1981, pp. 315-321.
[4] T. Hashida, K. Tashiro, S. Aoshima and Y. Inaki, “Structural Investigation on Water-Induced Phase Transitions of Poly(ethyleneimine). 1. Time-Resolved Infrared Spectral Measurements in the Hydration Process,” Macromolecules, Vol. 35, No. 11, 2002, pp. 4330-4336.
[5] H. Dong, J. K. Hyun, C. Durham and R. A. Wheeler, “Molecular Dynamics Simulations and Poly(ethyleneimine) Models,” Polymer, Vol. 42, No. 18, 2001, pp. 7809-7817.
[6] S. Wang, L. DeBolt and J. E. Mark, “Configurational Analysis of Linear Poly(ethyleneimine),” Polymeric Preprints, Vol. 34, No. 2, 1993, pp. 478-479.
[7] S. E. Boesch, S. S. York, R. Frech and R. A. Wheeler, “An Experimental and Computational Investigation of the Structure and Vibrations of Dimethylethylenediamine, a Model for Poly(ethyleneimine),” PhysChemComm, Vol. 4, 2001, pp. 1-10.
[8] Y. Sasanuma, S. Hattori, S. Imazu, S. Ikeda, T. Kaizuka, T. Iijima, M. Sawanobori, M. A. Azam, R. V. Law and J. H. G. Steinke, “Conformational Analysis of Poly(ethyl- eneimine) and its Model Compounds: Rotational and Inversional Isomerizations and Intramolecular and Intermolecular Hydrogen Bonds,” Macromolecules, Vol. 37, No. 24, 2004, pp. 9169-9183.
[9] H. Kusanagi, “Quantum Chemical Examination on the Double-Stranded Helix Models of Poly(ethyleneimine),” Polymer Preprints Japan, Vol. 53, No. 2, 2004, pp. 3610-3611.
[10] D. Diabate, A. Yapo, A. Trokourey, A. Kone and B. Fahys, “Study of Structural and Electronic Properties of Polyethylenimine Hemihydrate,” Physical and Chemical News, Vol. 37, 2007, pp. 122-126.
[11] M. Kobayashi and H. Sato, “Conformational Analysis of Ethylene Oxide and Ethylene Imine Oligomers by Quantum Chemical Calculation,” Polymer Journal, Vol. 40, No. 4, 2008, pp. 343-349.
[12] M. Kobayashi and H. Sato, “Conformational Analysis of Ethylene Oxide and Ethylene Imine Oligomers by Quantum Chemical Calculations: Solvent Effects,” Polymer Bulletin, Vol. 61, No. 4, 2008, pp. 529-540.
[13] M. Kobayashi, M. Takahashi and H. Sato, “Conformational Analysis for Hydrated Ethylene Imine Oligomer Models by Quantum Chemical Calculations,” Polymer Journal, Vol. 41, No. 10, 2009, pp. 880-887.
[14] Gaussian Inc., “Gaussian 03 User’s Reference,” Gaussian Inc., Pennsylvania, 2003.
[15] R. Ludwig, “Water from Clusters to the Bulk,” Ange- wandte Chemie International Edition, Vol. 40, No. 10, 2001, pp. 1808-1827.
[16] T. R. Dyke, K. M. Mack and J. S, Muenter, J. Chem. Phys., Vol. 66, 1977, pp. 498.
[17] J. A. Odutola and T. R. Dyke, “Nitric Acid and Carboxylic Acid Dimers,” Journal of Chemical Physics, Vol. 72, 1980, pp. 50-62.
[18] D. R. Lide, “CRC Handbook of Chemistry and Physics,” 82nd Edition, CRC Press, London, 2001.
[19] M. Kinoshita, Y. Okamoto and F. Hirata, “Solvent Effects on Formation of Tertiary Structure of Protein,” Biophysical Society of Japan, Vol. 40, No. 6, 2000, pp. 374-378.

  
comments powered by Disqus

Copyright © 2019 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.