The dark oxidation reactions of ethers including aether, isopropyl ether, phenyl isopropyl ether, and benzyl isopropyl ether have been studied by using density functional theory calculations. The structures of initial Contact charge transfer complexes （CCTCs）, transition states and caged radical intermediates have been located at the B3LYP/6-31G （d） level, The bonding nature of ethers with triplet 02 in CCTCs has been analyzed, and the detailed mechanism of dark oxidation reactions of ether is presented clearly.
WANG Gui-Xiu ZHU Rong-Xiu ZHANG Dong-Ju LIU Cheng-Bu
The structure of boron nanotubes （BNTs） was found not to be limited to hexagonal pyramidal structures. Based on density functional theory calculations we provided evidence for the smallest boron nanotube, a geometrical analog of the corresponding carbon nanotube. As shown by our calculations, the smallest BNT possesses highly structural, dynamical, and thermal stability, which should be interest for attempts at its synthesis.
