The large and significant increase in carbon dioxide concentration in the Earth’s atmosphere is a serious problem for humanity. The amount of CO 2 is increasing steadily which causes a harmful greenhouse effect that damages the Earth’s climate. Therefore, one of the current trends in modern chemistry and chemical technology are issues related to its utilization. This work includes the analysis of the possibility of chemical consumption of CO 2 in Diels-Alder processes under non-catalytic and catalytic conditions after prior activation of the C=O bond. In addition to the obvious benefits associated with CO 2 utilization, such processes open up the possibility of universal synthesis of a wide range of internal carboxylates. These studies have been performed in the framework of Molecular Electron Density Theory as a modern view of the chemical reactivity. It has been found, that explored DA reactions catalyzed by Lewis acids with the boron core, proceeds via unique stepwise mechanism with the zwitterionic intermediate. Bonding Evolution Theory (BET) analysis of the molecular mechanism associated with the DA reaction between cyclopentadiene and carbon dioxide indicates that it takes place thorough a two-stage one-step mechanism, which is initialized by formation of C–C single bond. In turn, the DA reaction between cyclopentadiene and carbon dioxide catalysed by BH 3 extends in the environment of DCM, indicates that it takes place through a two-step mechanism. First path of catalysed DA reaction is characterized by 10 different phases, while the second by eight topologically different phases.

中文翻译：

---

Diels-Alder工艺中二氧化碳消耗的可能性和分子机理分析

地球大气中二氧化碳浓度的大幅增加是人类面临的严重问题。CO 2的数量稳定增加，这会导致有害的温室效应，从而损害地球的气候。因此，现代化学和化学技术的当前趋势之一是与其利用有关的问题。这项工作包括分析在非催化和催化条件下，先活化C = O键后，在Diels-Alder工艺中化学消耗CO 2的可能性。除了与利用CO 2有关的明显好处外，此类方法还为广泛合成各种内部羧酸盐提供了可能性。这些研究是在分子电子密度理论的框架内进行的，作为化学反应性的现代观点。已经发现，探索的路易斯酸与硼核催化的DA反应是通过两性离子中间体通过独特的逐步机理进行的。对与环戊二烯和二氧化碳之间的DA反应相关的分子机理的键演化理论（BET）分析表明，它是通过两阶段的一步法机理进行的，该机理通过形成C – C单键来初始化。反过来，由BH 3催化的环戊二烯与二氧化碳之间的DA反应在DCM环境中扩展，表明它是通过两步机理进行的。催化DA反应的第一条路径的特征在于10个不同的相，