原创力文档structure analysis for hydrate models of ethyleneimine oligomer by quantum chemical calculation水合物的结构分析模型,通过量子化学计算氮丙环低聚物.pdf
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structure analysis for hydrate models of ethyleneimine oligomer by quantum chemical calculation水合物的结构分析模型,通过量子化学计算氮丙环低聚物
Pharmacology Pharmacy, 2010, 1, 60-68
doi:10.4236/pp.2010.12009 Published Online October 2010 (http://www.SciRP.org/journal/pp)
Structure Analysis for Hydrate Models of
Ethyleneimine Oligomer by Quantum
Chemical Calculation
1 2
Minoru Kobayashi , Hisaya Sato
1Graduate School of Bio-Applications and Systems Engineering, Tokyo University of Agriculture and Technology, Tokyo, Japan;
2Graduate School of Technical Management, Tokyo University of Agriculture and Technology, Tokyo, Japan.
Email: mikoba3@
Received June 14th, 2010; revised July 14th, 2010; accepted August 10th, 2010.
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) and (tgt) conform-
5 5
ers were examined. Hydrate ratio, h [h = H +
O/N (mol)], was set from 0.5 to 2. In anhydrates, (tg t) conformer was
2 5
more stable (−1.8 kcal/m.u.) than (ttt) +
. In hydrates, (ttt) conformers were more stable (−0.7 - −4.3) than (tg t) . These
5 5 5
results corresponded to experimental results that anhydrous linear PEI crystal changes from double helical to single
planar chain in hydration process. Structures calculated fo
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