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1,4-二硼氮杂萘衍生物与一氧化碳的反应

Reactions of 1,4-Diborinine Derivatives with CO.

作者信息

Ferrer Maxime, Alkorta Ibon, Elguero José, Fernández Israel

机构信息

Instituto de Química Médica (CSIC), Juan de la Cierva, 3, Madrid, E-28006, Spain.

Departamento de Química Orgánica y Centro de Innovación en Química Avanzada (ORFEO-CINQA), Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Ciudad Universitaria, Madrid, E-28040, Spain.

出版信息

Chemphyschem. 2025 Jun 23;26(12):e202401049. doi: 10.1002/cphc.202401049. Epub 2025 Apr 27.

DOI:10.1002/cphc.202401049
PMID:40178159
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12188172/
Abstract

The reaction of CO with seven molecules featuring a 1,4-diborinine central ring is studied by means of density functional theory calculations. The selected systems present five- and six-membered aza rings surrounding the 1,4-diborinine with neutral, anion, and dianion charges. In all cases, the reaction is exothermic and exergonic. The computed reactivity trends and origin of regioselectivity are quantitatively analyzed in detail with the activation strain model in combination with the energy decomposition analysis method, which indicates the crucial role of electrostatic and orbital interactions in the transformations.

摘要

通过密度泛函理论计算研究了CO与七个以1,4 - 二硼氮杂环戊二烯为中心环的分子的反应。所选体系呈现出围绕1,4 - 二硼氮杂环戊二烯的五元环和六元氮杂环，带有中性、阴离子和二价阴离子电荷。在所有情况下，该反应都是放热且放能的。结合能量分解分析方法，利用活化应变模型对计算得到的反应活性趋势和区域选择性起源进行了详细的定量分析，这表明静电和轨道相互作用在转化过程中起着关键作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/f0fa9016da07/CPHC-26-e202401049-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/371ad7bbcae0/CPHC-26-e202401049-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/e4a87505cc76/CPHC-26-e202401049-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/b6af07466295/CPHC-26-e202401049-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/7c2451a72f74/CPHC-26-e202401049-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/a1b7bbed6095/CPHC-26-e202401049-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/72c24400dc97/CPHC-26-e202401049-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/93c41991202b/CPHC-26-e202401049-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/1d82edd37215/CPHC-26-e202401049-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/fde89b82f290/CPHC-26-e202401049-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/f0fa9016da07/CPHC-26-e202401049-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/371ad7bbcae0/CPHC-26-e202401049-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/e4a87505cc76/CPHC-26-e202401049-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/b6af07466295/CPHC-26-e202401049-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/7c2451a72f74/CPHC-26-e202401049-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/a1b7bbed6095/CPHC-26-e202401049-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/72c24400dc97/CPHC-26-e202401049-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/93c41991202b/CPHC-26-e202401049-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/1d82edd37215/CPHC-26-e202401049-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/fde89b82f290/CPHC-26-e202401049-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b4f8/12188172/f0fa9016da07/CPHC-26-e202401049-g001.jpg

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