Cu+-catalyzed addition of electron-deficient azides to iodoalkynes
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Inputs, outputs and orbitals for the species present in the Cu+-catalyzed addition of electron-deficient azides to iodoalkynes, discussed in:<br><br><b>Pedro J. Silva</b> and Carlos E. P. Bernardo (2018), Influence of Alkyne and Azide Substituents on the Choice of the Reaction Mechanism of the Cu<sup>+</sup>-Catalyzed Addition of Azides to Iodoalkynes <i>J. Phys. Chem. A,</i> 122, 7497-7507 <br><br>Other data reported in the same paper have been uploaded to<br>https://doi.org/10.6084/m9.figshare.5035682<br>https://doi.org/10.6084/m9.figshare.5165878<br><br>Each file is labelled according to the following table, depending on the specific iodoalkyne/azide combination present<br><br>Q CH3-CC-I and CF3N3<br>R CF3-CC-I and CF3N3<br>S CH3CH2-CC-I and CF3N3<br>T Ph-CC-I and CF3N3<br>U CH3-CC-I and p-NO2-PhN3<br>V CF3-CC-I and p-NO2-PhN3<br>W CH3CH2-CC-I and p-NO2-PhN3<br>X Ph-CC-I and p-NO2-PhN3
本数据集涵盖Cu⁺催化缺电子叠氮与碘代炔烃加成反应中涉及物种的输入参数、输出结果及轨道（orbital）信息，相关讨论见于：<br><br>**佩德罗·J·席尔瓦（Pedro J. Silva）**与**卡洛斯·E·P·贝尔纳多（Carlos E. P. Bernardo）**（2018）发表的《炔烃与叠氮取代基对Cu⁺催化叠氮与碘代炔烃加成反应机理选择的影响》，刊载于《物理化学学报A》（*J. Phys. Chem. A*），122卷，7497-7507页<br><br>该论文中报道的其余相关数据集已上传至：<br>https://doi.org/10.6084/m9.figshare.5035682<br>https://doi.org/10.6084/m9.figshare.5165878<br><br>各文件将依据其所包含的具体碘代炔烃/叠氮组合，按如下规则命名：<br><br>Q：CH₃-CC-I 与 CF₃N₃<br>R：CF₃-CC-I 与 CF₃N₃<br>S：CH₃CH₂-CC-I 与 CF₃N₃<br>T：Ph-CC-I 与 CF₃N₃<br>U：CH₃-CC-I 与 p-NO₂-PhN₃<br>V：CF₃-CC-I 与 p-NO₂-PhN₃<br>W：CH₃CH₂-CC-I 与 p-NO₂-PhN₃<br>X：Ph-CC-I 与 p-NO₂-PhN₃
提供机构：
figshare
创建时间：
2017-09-19
