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 (ELFπ) and nucleus-independent chemical shift (NICSπZZ) analyses are valuable for understanding and justifying the calculated ΔG≠ and ΔE≠ 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.

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