A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26547
Abstract: The selectivity and the mechanism of the uncatalyzed and AlCl3 catalyzed hetero‐Diels–Alder reaction (HDR) between ([E]‐4‐methylpenta‐2,4‐dienyloxy)(tert‐butyl)dimethylsilane 1 and benzaldehyde 2 have been studied using density functional theory at the MPWB1K/6‐31G(d) level of theory. The uncatalyzed… read more here.
Keywords: lewis acid; diels alder; mechanism; diene benzaldehyde ... See more keywords
Surface reactions of CH3OH, NH3 and CO on ZnO nanorod arrays film: DFT investigation for gas sensing selectivity mechanism
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DOI: 10.1016/j.apsusc.2018.07.011
Abstract: Abstract The obscurity in selectivity mechanism has resulted in dilemmas in the research of selectivity properties of metal oxide semiconductor (MOS) gas sensing materials. In this work, selectivity mechanism of ZnO nanorod arrays to CH3OH… read more here.
Keywords: surface; zno; selectivity mechanism; gas ... See more keywords