（RCp）2TiCl2—Pr^iMgBr存在下二苯乙炔的选择性加氢

最近我们发现了在催化量(RCp)_2TjCl_2-Pr~iMgBr存在和常温常压下二苯乙炔的加氢反应。该反应以H_2为还原剂,经顺、反式二苯乙烯可定量地得到二苯乙烷。它比以格氏试剂为还原剂的钛氢化反应更具优越性。     

Synthesis of C1-Substituted 7-Oxanorbornadienes

7-Oxanorbornadienes are valuable synthetic intermediates as they can serve as general templates to create highly substituted ring systems. However, to date, only very few C1-substituted 7-oxanorbornadienes have been synthesized and can be found in the literature. In this article, synthesis of some C1-substituted 7-oxanorbornadienes was achieved by the Diels–Alder reaction between 2-substituted furans and dimethylacetylene dicarboxylate. Moderate to good yields (13–85%) of the Diels–Alder reactions were observed. These C1-substituted 7-oxanorbornadienes will find applications as valuable synthetic intermediates and are useful in the studies of transition-metal-catalyzed reactions.     

Short-time Fourier transform analysis of ab initio molecular dynamics simulation: collision reaction between CN and C4H6

Collision reactions between cyano radical (CN) and dimethylacetylene (C4H6) are thought to occur in the atmosphere of Saturn's moon Titan. However, it is difficult to reproduce reactions occurring in unique environments to study their dynamical processes. In this study, collision reactions between CN and C4H6 were investigated using ab initio molecular dynamics (AIMD) simulations. The simulation results were categorized into three kinds: nonreactive collision, incorporation, and substitution. Short-time Fourier transform analysis of velocity autocorrelation functions obtained by the AIMD simulations, which has been recently developed by our research group, was performed to examine the nonequilibrium condition of the vibrational states. Spectrograms, which correspond to the time evolution of power spectra, clarify the relationship between the three reaction channels and the dynamical changes of the vibrational states.