Pharmacology & Pharmacy

Volume 1, Issue 2 (October 2010)

ISSN Print: 2157-9423   ISSN Online: 2157-9431

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

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DOI: 10.4236/pp.2010.12009    5,654 Downloads   9,528 Views  Citations

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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).

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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.

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