伊尔库茨克国立大学 - 新闻 - 超强碱介质反应机理的量子研究方法 超强碱介质反应机理的量子研究方法
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超强碱介质反应机理的量子研究方法
22 九月 2026

伊尔库茨克国立大学分子系统量子化学模拟实验室科研团队，由副博士、副教授弗拉基米尔·奥廖尔担任首席研究员，俄罗斯科学院西伯利亚分院阿·叶·法沃尔斯基伊尔库茨克化学研究所科研工程师、在读博士生波林娜·帕拉希娜，联合该研究所同事共同发表一篇关于吡咯生成机理的新论文。科学家借助高性能计算机对大量可能的反应路径开展量子化学模拟，找到了最有利的反应路线。

该研究结果解释了实验中中间产物的分离现象、温度升高时吡咯产率提升的规律，以及底物亚胺的性质如何影响反应路径选择。

科研人员不仅复现了实验数据，还探究了无法直接观测的反应阶段：短寿命中间体与过渡态。据此可以有理有据地预判尚未被研究的全新反应会生成哪些产物。值得一提的是，自1972年实验室成立之初，乙炔化学就是其研究方向，本篇论文只是超强碱介质下乙炔反应研究的一部分。

弗拉基米尔·奥廖尔谈及超强碱介质反应机理的量子研究方法：

计算分子几何参数与能量特征需要强大算力，但核心任务是从计算数据中提炼出反应的化学本质。对实验化学家而言，计算数值本身意义有限，关键是解释反应为何按该方式进行，同时预测分子之间可能发生的相互作用。

吡咯在自然界中十分重要，广泛应用于制药、工业、农业领域，吡咯合成始终是有机化学的核心课题之一。此外，拓展乙炔与各类试剂的反应途径，有助于将烃类原料深度加工为高附加值产品。

俄罗斯科学院院士鲍里斯·亚历山德罗维奇·特罗菲莫夫在伊尔库茨克化学研究所开创了超强碱介质乙炔化学研究方向，极大革新了人们对这种最简单炔烃反应活性的认知。该研究不使用昂贵催化剂，采用易得的超强碱体系（例如：叔丁醇钾溶于二甲基亚砜）。这套方法可以在较为温和的条件下，通过一步合成实现级联转化，为制备具备实际应用价值的杂环化合物开辟新路径。

该研究成果发表于高水平期刊《有机化学杂志》（列入“白色清单”一级期刊，影响因子3.3），论文配图被选为期刊封面，足以证明此项研究的重要价值。

波林娜·帕拉希娜说道：

封面上绘制的是接纳百川的贝加尔湖，选用这个意象并非偶然。超强碱条件下的乙炔化学，就如同贝加尔湖一般奇妙而多姿多彩。汇入湖泊的众多河流，象征着在烯丙基亚胺参与的反应中，通往目标产物吡咯的各式各样反应机理；而量子化学模拟可以帮助我们分辨这些不同路径。

俄罗斯科学与高等教育部官网、多家科学媒体（《探索》杂志、俄罗斯科学院官网、《西伯利亚科学》）均报道了伊尔库茨克化学家的这项成果。

3 照片

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