Lizhen Min
2006
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Journal
Journal of Beijing University of Chemical Technology
Abstract
The structure and properties(molecular vibration,thermodynamics,activity and stability) of 2,2-dihydroxymethylbutanal(DMB) were studied by DMol~3.And the parameters of the geometry,atomic net charges,and the atomic frontier electron densities were obtained.The calculated results show that DMB is activity to get electron,and the carbon in the aldehyde group is the nucleophilic reaction site.