螺旋烯
对映体药物
化学
含时密度泛函理论
圆二色性
吡啶
密度泛函理论
镧系元素
结晶学
立体化学
光化学
计算化学
分子
有机化学
对映选择合成
离子
催化作用
作者
Alexandre Abhervé,Maurizio Mastropasqua Talamo,Nicolas Vanthuyne,Francesco Zinna,Lorenzo Di Bari,Maxime Grasser,Boris Le Guennic,Narcis Avarvari
标识
DOI:10.1002/ejic.202200010
摘要
Abstract Enantiopure helicene‐based bis(pyrazol‐1‐yl)pyridine (bpp‐[6]helicene), with the helicene unit in position 4 of the pyridine ring, have been prepared and structurally characterized. Their chiroptical properties have been studied experimentally, and both absorption and circular dichroism (CD) spectra have been reproduced theoretically by time‐dependent density functional theory (TDDFT). Remarkably, in spite of the remote localization of the helicene with respect to the coordination pocket of the bpp motif, chiral Eu(III) complexes based on these ligands show, however, circularly polarized luminescence in the visible region, sustained by TDDFT and CASSCF calculations, which also emphasize the possible antenna effect of the bpp ligand.
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