International Journal of Quantum Chemistry, ( ISI ), Volume (121), No (5), Year (2020-10)

Title : ( Theoretical designing and understanding of the performances of BH bridged organocatalysts by π‐conjugated molecules in CO2 hydroboration )

Authors: Hossein Sabet-Sarvestani , Mohammad Izadyar , Hossein Eshghi ,

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Abstract

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.

Keywords

, B H bridged organocatalyst, CO2 hydroboration, energetic span model, molecular design, π-conjugated molecules
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@article{paperid:1081920,
author = {Sabet-Sarvestani, Hossein and Izadyar, Mohammad and Eshghi, Hossein},
title = {Theoretical designing and understanding of the performances of BH bridged organocatalysts by π‐conjugated molecules in CO2 hydroboration},
journal = {International Journal of Quantum Chemistry},
year = {2020},
volume = {121},
number = {5},
month = {October},
issn = {0020-7608},
keywords = {B H bridged organocatalyst; CO2 hydroboration; energetic span model; molecular design; π-conjugated molecules},
}

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%0 Journal Article
%T Theoretical designing and understanding of the performances of BH bridged organocatalysts by π‐conjugated molecules in CO2 hydroboration
%A Sabet-Sarvestani, Hossein
%A Izadyar, Mohammad
%A Eshghi, Hossein
%J International Journal of Quantum Chemistry
%@ 0020-7608
%D 2020

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