A Correlation Between Proton Affinities and Intramolecular Hydrogen Bonds in Bifunctional Organic Compounds
A Correlation Between Proton Affinities and Intramolecular Hydrogen Bonds in Bifunctional Organic Compounds
复制标题
双功能有机化合物中质子亲和力与分子内氢键的相关性
DOI：
10.1002/chin.199314029
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发表时间：
1992
期刊：
影响因子：
--
通讯作者：
H. Wasada
中科院分区：
文献类型：
--
作者：
S. Yamabe;K. Hirao;H. Wasada
用RHF/3- 21 G从头计算方法确定了二醚、二酮和二胺及其质子化物种的几何构型。MP2/6-31（+）G（**）//RHF/3- 21 G的理论质子亲合能（PA）与实验PA的结果吻合得很好。发现PA值与氢键角之间有很好的相关性，随着烷基链长的增加，sp 3碳上的角和环应变变大，导致PA值趋于饱和
The geometries of diethers, diketones, and diamines and their protonated species are determined with the ab initio calculations of RHF/3-21G. The theoretical proton affinites (PA's) of MP2/6-31(+)G( ** )//RHF/3-21G reproduce well experimental PA's. A good correlation between PA's and hydrogen-bond angles is found. As the alkyl size increases, the angles and ring strains at the sp 3 carbons become larger, which leads to a saturation of PA values