A DFT study on the interaction of Li+ and Na+ with alkyl-substituted ethenes

作者：Froudakis GE; Stratakis M^*

来源：European Journal of Organic Chemistry, 2003, (2): 359-364.

• density functional calculations
• alkali metals
• Pi interactions
• zeolites

The interaction of Li+ and Na+ with several alkyl-substituted ethenes was calculated by the DFT method. Two trends were found. The first is that, for the majority of alkenes, the cations do not bind on top of the double bond, but close to it, either towards the more- or the less-substituted side of the alkene. This type of interaction is found even with highly symmetrical alkenes such as tetramethylethene. The second trend is that there is a relatively strong interaction between both cations and the alkyl chains of the double bond at the homoallylic position. These calculations were correlated to regioselectivity results in the dye-sensitized photooxygenation of alkenes within alkali-metal exchanged zeolite Y.

• 出版日期2003-1