期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 111, 期 28, 页码 6468-6471出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0732357
关键词
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According to reliable density functional theory (DFT) calculations, 11,12-dimethyl-11,12-diazatetracyclo[6.2.1.1(3,6).0(2,7)]dodecane derivatives have been predicted as superorganic bases in the gas phase, acetonitrile, and the aqueous phase. The basicities of these tetracyclic proton sponges were modulated through remote substituent effects. Barriers for proton transfer between the N atoms of the diamine cations are also reported.
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