Designing and introducing a new class of organocatalysts in CO₂ hydroboration are the main purposes of this study. Reduction is an essential reaction in the conversion of CO₂ into value‐added materials. The first part of this research is focused on organocatalyst designing, which is performed by a reaction between some of the π‐conjugated molecules and borane. This step produces a bridged structure for the developed organocatalysts (BH bridged organocatalysts). π contributions of electron localized function (ELF_π) and nucleus‐independent chemical shift (NICS_πZZ) analyses are valuable for understanding and justifying the calculated ∆G^≠ and ∆E^≠ values of the organocatalysts formation step. In the second part of this research, CO₂ reduction was investigated using designed BH bridged organocatalysts. The reduction reaction can proceed through two different barrier energies. The results revealed that, among 9‐borabicyclo[3.3.1]nonane (9‐BBN) and BH₂ segments of the BH bridged organocatalysts, hydride transfer of 9‐BBN moiety is more favorable kinetically. Finally, kinetic studies of CO₂ hydroboration using the energetic span model (ESM) showed that the barrier energy of CO₂ reduction is the rate‐determining step of the reduction reaction.

中文翻译：

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对B ？性能的理论设计和理解。CO硼氢化中π共轭分子与H桥接的有机催化剂

设计和引入一类新型的CO ₂加氢硼化有机催化剂是本研究的主要目的。还原是将CO ₂转化为增值材料的重要反应。这项研究的第一部分集中于有机催化剂的设计，这是通过某些π共轭分子与硼烷之间的反应来进行的。此步骤为已开发的有机催化剂（BH桥接的有机催化剂）产生了桥接结构。π电子的局部功能的贡献（ELF _π）和环上独立的化学位移（NICS _πZZ）分析对于理解和证明所计算出的Δ有价值ģ ^≠和Δ Ë ^≠有机催化剂形成步骤的数值。在本研究的第二部分中，使用设计的BH桥接有机催化剂研究了CO ₂还原。还原反应可以通过两种不同的势垒能进行。结果表明，在B bo H桥接的有机催化剂的9-borabicyclo [3.3.1]壬烷（9-BBN）和BH ₂链段中，9-BBN部分的氢化物转移在动力学上更有利。最后，使用能量跨度模型（ESM）对CO ₂硼氢化反应进行动力学研究，结果表明CO ₂还原的势垒能量是还原反应的速率决定步骤。