Direct preparation of dichloropropanol from glycerol and hydrochloric acid gas using heteropolyacid (HPA) catalyst by heterogeneous gas phase reaction

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Dong Ryul Park ◽  
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...  
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We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>


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Vol 24 (10) ◽  
pp. 3679-3685 ◽  
Author(s):  
C. H. Pai ◽  
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pp. 447-452 ◽  
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