2006
DOI: 10.1590/s0100-40422006000600008 View full text |Buy / Rent full text
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Abstract: Recebido em 2/8/05; aceito em 21/2/06; publicado na web em 13/7/06 EFFECTS OF THE SUBSTITUENTS ON THE HYDROGEN BOND OF 3-HYDROXYPROPENAL. The effect of substituents on the energies and geometries of 3-hydroxypropenal was studied using the B3LYP/6-311++G(d,p) model. The hydrogen bond energies indicate that the strongest donors and the weakest acceptors present the highest and the weakest hydrogen bonds, respectively, indicating the validity of the Madsen RAHB model. Geometric parameters indicate that the intens… Show more

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