DABCO as a potential catalyst for the CO2 fixation: A density functional theory and ab initio molecular dynamics study,Journal of Physical Organic Chemistry

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DABCO as a potential catalyst for the CO2 fixation: A density functional theory and ab initio molecular dynamics study
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2021-09-02 , DOI: 10.1002/poc.4284
Mohmmad Faizan ₁ , Ravinder Pawar ₁

Affiliation

Increasing concentration of CO₂ in the atmosphere is a great concern today. One of the best ways to overcome this challenge is to convert CO₂ into useful chemicals. Referring to the difficulties posed by the conversion of CO₂ into value-added chemicals, an attempt has been made to investigate 1,4-diazabicyclo[2.2.2]octane (DABCO) as a potential cost-effective organic catalyst in the present work. A fixation reaction of CO₂ with oxirane was chosen to be as a prototypal model in the presence of DABCO catalyst. The density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies were conducted, which clearly show that the DABCO molecule efficiently catalyzes the fixation reaction via simultaneous activation of both oxirane and CO₂ concertedly. The effect of polar and nonpolar solvents on the reaction was also investigated. The low polarity solvents were found to be the appropriate medium for the reaction. Further, the DFT results clearly reveal that the catalytic activity of the DABCO molecule increases upon the substitution of oxirane.

中文翻译：

DABCO 作为 CO2 固定的潜在催化剂：密度泛函理论和从头分子动力学研究

如今，大气中 CO ₂浓度的增加是一个很大的问题。克服这一挑战的最佳方法之一是将 CO ₂转化为有用的化学品。针对将 CO ₂转化为具有附加值的化学品所带来的困难，在目前的工作中尝试研究 1,4-二氮杂双环 [2.2.2] 辛烷 (DABCO) 作为潜在的具有成本效益的有机催化剂. CO _{2 的}固定反应选择环氧乙烷作为在 DABCO 催化剂存在下的原型模型。进行了密度泛函理论 (DFT) 和从头分子动力学 (AIMD) 研究，这清楚地表明 DABCO 分子通过同时活化环氧乙烷和 CO _{2 来}有效地催化固定反应。还研究了极性和非极性溶剂对反应的影响。发现低极性溶剂是反应的合适介质。此外，DFT 结果清楚地表明，DABCO 分子的催化活性随着环氧乙烷的取代而增加。

更新日期：2021-09-02

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