|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | Catalytic properties of 4,5-bridged proline methano- and ethanologues in the Hajos-Parrish intramolecular aldol reaction显示文摘The catalysis of the Hajos-Parrish reaction by cis-and trans-4,5-ethano-proline was explored experimentally and computationally with DFT(ωB97X-D and MN15)and DLPNO-CCSD(T).Both of the new catalysts are as active as proline or cis-and trans-4,5-methano-proline,with the trans-ethano-proline being as enantioselective as proline.A thorough theoretical analysis of the electronic factors influencing catalysis is reported. | Sofiane Hocine Gilles Berger K.N.Houk Stephen Hanessian | 2022 | Organic Chemistry Frontiers2022，9，3： | 0 |
| 2 | Lattice strain suppresses point defect formation in halide perovskites显示文摘We computationally investigate the impact of crystal strain on the formation of native point defects likely to be formed in halide perovskites;A-site cation antisite(I_(A)),Pb antisite(I_(Pb)),A-site cation vacany(V_(A)),I vacancy(V_(I)),Pb vacancy(V_(Pb)),and I interstitial(I_(i)).We systematically identify compressive and tensile strain to CsPbI_(3),FAPbI_(3),and MAPbI_(3)perovskite structures.We observe that while each type of defect has a unique behaviour,overall,the defect formation in FAPbI3 is much more sensitive to the strain.The compressive strain can enhance the formation energy of neutral I_(Pb)and I_(i)up to 15%for FAPbI_(3),depending on the growth conditions.We show that the strain not only controls the formation of defects but also their transition levels in the band gap:A deep level can be transformed into a shallow level by the strain.We anticipate that tailoring the lattice strain can be used as a defect passivation mechanism for future studies. | Caner Deger Shaun Tan K.N.Houk Yang Yang Ilhan Yavuz | 2022 | Nano Research2022，15，6： | 0 |
| 3 | The role of Cul in the siloxane-mediated Pd-catalyzed cross-coupling reactions of aryl iodides with aryl lithium reagents显示文摘Experiments indicate that a catalytic amount of Cul plays an important role in the siloxane-mediated Pd-catalyzed cross-coupling reactions with the direct use of organolithium reagents.Addition of organolithium to the siloxane transfer agent generates an organosilicon intermediate.DFT calculations indicate that Cul initially accelerates the Si-Pd(Ⅱ) transmetalation of the organosilicon intermediate by the formation of CuI_(2)^(-).Subsequently,CuI_(2)^(-)works as a shuttle between the Si-Cu(Ⅰ) and Cu(Ⅰ)-Pd(Ⅱ)transmetalation processes. | Yu Chen Xiao Zhang Fang Liu Gucheng He Ju Zhang K.N.Houk Amos BSmith III Yong Liang | 2021 | Chinese Chemical Letters2021，32，1： | 0 |
您所在的机构暂未开通此部分的功能，请联系管理员